HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=18",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=16",
"results": [
{
"id": "mp-1196291",
"created_at": "2022-09-04T14:45:25.587302Z",
"structure_string": "B80 H120 C8 S4\n1.0\n-7.293770 0.000000 0.875926\n0.074407 0.000000 -10.919417\n0.000000 -27.798952 0.000000\nB H C S\n80 120 8 4\ndirect\n0.451639 0.581504 0.421451 B\n0.951639 0.081504 0.078549 B\n0.548361 0.418496 0.578549 B\n0.048361 0.918496 0.921451 B\n0.646645 0.692936 0.429164 B\n0.146645 0.192936 0.070836 B\n0.353355 0.307064 0.570836 B\n0.853355 0.807064 0.929164 B\n0.628862 0.600178 0.376929 B\n0.128862 0.100178 0.123071 B\n0.371138 0.399822 0.623071 B\n0.871138 0.899822 0.876929 B\n0.396559 0.546481 0.358936 B\n0.896559 0.046481 0.141064 B\n0.603441 0.453519 0.641064 B\n0.103441 0.953519 0.858936 B\n0.419296 0.730120 0.437757 B\n0.919296 0.230120 0.062243 B\n0.580704 0.269880 0.562243 B\n0.080704 0.769880 0.937757 B\n0.579740 0.837472 0.415965 B\n0.079740 0.337472 0.084035 B\n0.420260 0.162528 0.584035 B\n0.920260 0.662528 0.915965 B\n0.698915 0.761587 0.372075 B\n0.198915 0.261587 0.127925 B\n0.301085 0.238413 0.627925 B\n0.801085 0.738413 0.872075 B\n0.541829 0.657675 0.324652 B\n0.041829 0.157675 0.175348 B\n0.458171 0.342325 0.675348 B\n0.958171 0.842325 0.824652 B\n0.303186 0.665210 0.330962 B\n0.803186 0.165210 0.169038 B\n0.696814 0.334790 0.669038 B\n0.196814 0.834790 0.830962 B\n0.264057 0.646690 0.393825 B\n0.764057 0.146690 0.106175 B\n0.735943 0.353310 0.606175 B\n0.235943 0.853310 0.893825 B\n0.224944 0.278817 0.379131 B\n0.724944 0.778817 0.120869 B\n0.775056 0.721183 0.620869 B\n0.275056 0.221183 0.879131 B\n0.333122 0.397397 0.340111 B\n0.833122 0.897397 0.159889 B\n0.666878 0.602603 0.659889 B\n0.166878 0.102603 0.840111 B\n0.452172 0.271361 0.358892 B\n0.952172 0.771361 0.141108 B\n0.547828 0.728639 0.641108 B\n0.047828 0.228639 0.858892 B\n0.308398 0.133183 0.374298 B\n0.808398 0.633183 0.125701 B\n0.691602 0.866817 0.625702 B\n0.191602 0.366817 0.874298 B\n0.100069 0.325945 0.330560 B\n0.600069 0.825945 0.169440 B\n0.899931 0.674055 0.669440 B\n0.399931 0.174055 0.830560 B\n0.252239 0.367008 0.282015 B\n0.752239 0.867008 0.217985 B\n0.747761 0.632992 0.717985 B\n0.247761 0.132992 0.782015 B\n0.462275 0.314311 0.298398 B\n0.962275 0.814311 0.201602 B\n0.537725 0.685689 0.701602 B\n0.037725 0.185689 0.798398 B\n0.446261 0.142394 0.321129 B\n0.946261 0.642394 0.178871 B\n0.553739 0.857606 0.678871 B\n0.053739 0.357606 0.821129 B\n0.223672 0.056190 0.323408 B\n0.723672 0.556190 0.176592 B\n0.776328 0.943810 0.676592 B\n0.276328 0.443810 0.823408 B\n0.084118 0.154112 0.353581 B\n0.584118 0.654112 0.146419 B\n0.915882 0.845888 0.646419 B\n0.415882 0.345888 0.853581 B\n0.417376 0.495724 0.448317 H\n0.917376 0.995724 0.051683 H\n0.582624 0.504276 0.551683 H\n0.082624 0.004276 0.948317 H\n0.757266 0.680364 0.459875 H\n0.257266 0.180364 0.040125 H\n0.242734 0.319636 0.540125 H\n0.742734 0.819636 0.959875 H\n0.745697 0.535182 0.369755 H\n0.245697 0.035182 0.130245 H\n0.254303 0.464818 0.630245 H\n0.754303 0.964818 0.869755 H\n0.058854 0.825065 0.465298 H\n0.558854 0.325065 0.034702 H\n0.941146 0.174935 0.534702 H\n0.441146 0.674935 0.965298 H\n0.230325 0.954419 0.477856 H\n0.730325 0.454419 0.022144 H\n0.769675 0.045581 0.522144 H\n0.269675 0.545581 0.977856 H\n0.100488 0.878182 0.526339 H\n0.600488 0.378182 0.973661 H\n0.899512 0.121818 0.473661 H\n0.399512 0.621818 0.026339 H\n0.134670 0.654992 0.556408 H\n0.634670 0.154992 0.943592 H\n0.865330 0.345008 0.443592 H\n0.365330 0.845008 0.056408 H\n0.275904 0.556094 0.526690 H\n0.775904 0.056094 0.973310 H\n0.724096 0.443906 0.473310 H\n0.224096 0.943906 0.026690 H\n0.080717 0.603997 0.495762 H\n0.580717 0.103998 0.004238 H\n0.919283 0.396002 0.504238 H\n0.419283 0.896003 0.995762 H\n0.634670 0.937936 0.431044 H\n0.134670 0.437936 0.068956 H\n0.365330 0.062064 0.568956 H\n0.865330 0.562064 0.931044 H\n0.586263 0.846120 0.368203 H\n0.086263 0.346120 0.131797 H\n0.413737 0.153880 0.631797 H\n0.913737 0.653880 0.868203 H\n0.843198 0.805199 0.355745 H\n0.343198 0.305199 0.144255 H\n0.156802 0.194801 0.644255 H\n0.656802 0.694801 0.855745 H\n0.441843 0.749458 0.317417 H\n0.941843 0.249458 0.182583 H\n0.558157 0.250542 0.682583 H\n0.058157 0.750542 0.817417 H\n0.605825 0.640100 0.285954 H\n0.105825 0.140100 0.214046 H\n0.394175 0.359900 0.714046 H\n0.894175 0.859900 0.785954 H\n0.191098 0.657844 0.299712 H\n0.691098 0.157844 0.200288 H\n0.808902 0.342156 0.700288 H\n0.308902 0.842156 0.799712 H\n0.259180 0.742957 0.364388 H\n0.759180 0.242957 0.135612 H\n0.740820 0.257043 0.635612 H\n0.240820 0.757043 0.864388 H\n0.107198 0.618550 0.405573 H\n0.607198 0.118550 0.094427 H\n0.892802 0.381450 0.594427 H\n0.392802 0.881450 0.905573 H\n0.175531 0.309184 0.417856 H\n0.675531 0.809184 0.082144 H\n0.824469 0.690816 0.582144 H\n0.324469 0.190816 0.917856 H\n0.593372 0.295511 0.380256 H\n0.093372 0.795511 0.119744 H\n0.406628 0.704489 0.619744 H\n0.906628 0.204489 0.880256 H\n0.339117 0.076472 0.409374 H\n0.839117 0.576472 0.090626 H\n0.660883 0.923528 0.590626 H\n0.160883 0.423528 0.909374 H\n0.097880 0.287066 0.285478 H\n0.597880 0.787066 0.214522 H\n0.902120 0.712934 0.714522 H\n0.402120 0.212934 0.785478 H\n0.964165 0.374589 0.334463 H\n0.464165 0.874589 0.165537 H\n0.035835 0.625411 0.665537 H\n0.535835 0.125411 0.834463 H\n0.228520 0.434711 0.249604 H\n0.728520 0.934711 0.250396 H\n0.771480 0.565289 0.750396 H\n0.271480 0.065289 0.749604 H\n0.345547 0.280030 0.263261 H\n0.845547 0.780030 0.236739 H\n0.654453 0.719970 0.736739 H\n0.154453 0.219970 0.763261 H\n0.600505 0.353755 0.278088 H\n0.100505 0.853755 0.221912 H\n0.399495 0.646245 0.721912 H\n0.899495 0.146245 0.778088 H\n0.576076 0.090018 0.313202 H\n0.076076 0.590018 0.186798 H\n0.423924 0.909982 0.686798 H\n0.923924 0.409982 0.813202 H\n0.327795 0.103227 0.286628 H\n0.827795 0.603227 0.213372 H\n0.672205 0.896773 0.713372 H\n0.172205 0.396773 0.786628 H\n0.186081 0.948708 0.315593 H\n0.686081 0.448708 0.184407 H\n0.813919 0.051292 0.684407 H\n0.313919 0.551292 0.815593 H\n0.079383 0.110798 0.308918 H\n0.579383 0.610798 0.191082 H\n0.920617 0.889202 0.691082 H\n0.420617 0.389202 0.808918 H\n0.940789 0.110737 0.370331 H\n0.440789 0.610737 0.129669 H\n0.059211 0.889263 0.629669 H\n0.559211 0.389263 0.870331 H\n0.162665 0.865979 0.491022 C\n0.662665 0.365979 0.008978 C\n0.837335 0.134021 0.508978 C\n0.337335 0.634021 0.991022 C\n0.190650 0.630599 0.521661 C\n0.690650 0.130599 0.978339 C\n0.809350 0.369401 0.478339 C\n0.309350 0.869401 0.021661 C\n0.335526 0.764330 0.499898 S\n0.835526 0.264330 0.000102 S\n0.664474 0.235670 0.500102 S\n0.164474 0.735670 0.999898 S\n",
"nsites": 212,
"nelements": 4,
"elements": [
"B",
"H",
"C",
"S"
],
"chemical_system": "B-C-H-S",
"density": 0.9083936671119707,
"density_atomic": 0.09583220131139722,
"volume": 2212.200044441503,
"volume_molar": 6.284047196653296,
"formula_full": "B80 H120 C8 S4",
"formula_reduced": "B20H30C2S",
"formula_anonymous": "AB2C20D30",
"energy": -1053.89847408,
"energy_per_atom": -4.97121921735849,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1051.88647408,
"band_gap": 2.5779,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0014675,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.413000Z",
"spacegroup": 14
},
{
"id": "mp-1197899",
"created_at": "2022-09-04T14:41:47.017052Z",
"structure_string": "Mn4 H112 C48 Br8 N32 O8\n1.0\n22.466685 0.000000 0.000000\n0.000000 7.467859 0.000000\n0.000000 0.000000 12.120213\nMn H C Br N O\n4 112 48 8 32 8\ndirect\n0.619066 0.987421 0.642000 Mn\n0.380934 0.012579 0.142000 Mn\n0.880934 0.487421 0.142000 Mn\n0.119066 0.512579 0.642000 Mn\n0.535260 0.695241 0.665251 H\n0.464740 0.304759 0.165251 H\n0.964740 0.195241 0.165251 H\n0.035260 0.804759 0.665251 H\n0.550086 0.749117 0.791308 H\n0.449914 0.250883 0.291308 H\n0.949914 0.249117 0.291308 H\n0.050086 0.750883 0.791308 H\n0.705684 0.275205 0.611765 H\n0.294316 0.724795 0.111765 H\n0.794316 0.775205 0.111765 H\n0.205684 0.224795 0.611765 H\n0.700448 0.175315 0.492669 H\n0.299552 0.824685 0.992669 H\n0.799552 0.675315 0.992669 H\n0.200448 0.324685 0.492669 H\n0.683633 0.609176 0.571413 H\n0.316367 0.390824 0.071413 H\n0.816367 0.109176 0.071413 H\n0.183633 0.890824 0.571413 H\n0.653978 0.563398 0.705273 H\n0.346022 0.436602 0.205273 H\n0.846022 0.063398 0.205273 H\n0.153978 0.936602 0.705273 H\n0.774648 0.985499 0.661551 H\n0.225352 0.014501 0.161551 H\n0.725352 0.485499 0.161551 H\n0.274648 0.514501 0.661551 H\n0.754046 0.847802 0.546724 H\n0.245954 0.152198 0.046724 H\n0.745954 0.347802 0.046724 H\n0.254046 0.652198 0.546724 H\n0.681331 0.748718 0.858999 H\n0.318669 0.251282 0.358999 H\n0.818669 0.248718 0.358999 H\n0.181331 0.751282 0.858999 H\n0.733070 0.927077 0.840621 H\n0.266930 0.072923 0.340621 H\n0.766930 0.427077 0.340621 H\n0.233070 0.572923 0.840621 H\n0.789110 0.546156 0.535375 H\n0.210890 0.453844 0.035375 H\n0.710890 0.046156 0.035375 H\n0.289110 0.953844 0.535375 H\n0.833789 0.454294 0.644431 H\n0.166211 0.545706 0.144431 H\n0.666211 0.954294 0.144431 H\n0.333789 0.045706 0.644431 H\n0.860760 0.633929 0.797516 H\n0.139240 0.366071 0.297516 H\n0.639240 0.133929 0.297516 H\n0.360760 0.866071 0.797516 H\n0.836087 0.862772 0.806278 H\n0.163913 0.137228 0.306278 H\n0.663913 0.362772 0.306278 H\n0.336087 0.637228 0.806278 H\n0.714686 0.438681 0.846146 H\n0.285314 0.561319 0.346146 H\n0.785314 0.938681 0.346146 H\n0.214686 0.061319 0.846146 H\n0.792141 0.394729 0.821743 H\n0.207859 0.605271 0.321743 H\n0.707859 0.894729 0.321743 H\n0.292141 0.105271 0.821743 H\n0.502360 0.047390 0.447911 H\n0.497640 0.952610 0.947911 H\n0.997640 0.547390 0.947911 H\n0.002360 0.452610 0.447911 H\n0.555436 0.220855 0.424062 H\n0.444564 0.779145 0.924062 H\n0.944564 0.720855 0.924062 H\n0.055436 0.279145 0.424062 H\n0.486632 0.139939 0.742335 H\n0.513368 0.860061 0.242335 H\n0.013368 0.639939 0.242335 H\n0.986632 0.360061 0.742335 H\n0.463451 0.999269 0.630782 H\n0.536549 0.000731 0.130782 H\n0.036549 0.499269 0.130782 H\n0.963451 0.500731 0.630782 H\n0.586215 0.411519 0.572158 H\n0.413785 0.588481 0.072158 H\n0.913785 0.911519 0.072158 H\n0.086215 0.088481 0.572158 H\n0.558568 0.374119 0.708706 H\n0.441432 0.625881 0.208706 H\n0.941432 0.874119 0.208706 H\n0.058568 0.125881 0.708706 H\n0.400614 0.120767 0.486432 H\n0.599386 0.879233 0.986432 H\n0.099386 0.620767 0.986432 H\n0.900614 0.379233 0.486432 H\n0.378048 0.351442 0.494589 H\n0.621952 0.648558 0.994589 H\n0.121952 0.851442 0.994589 H\n0.878048 0.148558 0.494589 H\n0.408559 0.535458 0.643208 H\n0.591441 0.464542 0.143208 H\n0.091441 0.035458 0.143208 H\n0.908559 0.964542 0.643208 H\n0.455037 0.444049 0.749789 H\n0.544963 0.555951 0.249789 H\n0.044963 0.944049 0.249789 H\n0.955037 0.055951 0.749789 H\n0.447674 0.585220 0.461354 H\n0.552326 0.414780 0.961354 H\n0.052326 0.085220 0.961354 H\n0.947674 0.914780 0.461354 H\n0.524083 0.535230 0.433637 H\n0.475917 0.464770 0.933637 H\n0.975917 0.035230 0.933637 H\n0.024083 0.964770 0.433637 H\n0.693701 0.607492 0.660080 C\n0.306299 0.392508 0.160080 C\n0.806299 0.107492 0.160080 C\n0.193701 0.892508 0.660080 C\n0.763233 0.848697 0.635722 C\n0.236767 0.151303 0.135722 C\n0.736767 0.348697 0.135722 C\n0.263233 0.651303 0.635722 C\n0.721510 0.790585 0.814580 C\n0.278490 0.209415 0.314580 C\n0.778490 0.290585 0.314580 C\n0.221510 0.709415 0.814580 C\n0.796952 0.546007 0.624930 C\n0.203048 0.453993 0.124930 C\n0.703048 0.046007 0.124930 C\n0.296952 0.953993 0.624930 C\n0.824097 0.726789 0.778868 C\n0.175903 0.273211 0.278868 C\n0.675903 0.226789 0.278868 C\n0.324097 0.773211 0.778868 C\n0.754838 0.484810 0.802710 C\n0.245162 0.515190 0.302710 C\n0.745162 0.984810 0.302710 C\n0.254838 0.015190 0.802710 C\n0.515699 0.183503 0.471495 C\n0.484301 0.816497 0.971495 C\n0.984301 0.683503 0.971495 C\n0.015699 0.316497 0.471495 C\n0.476347 0.136113 0.653779 C\n0.523653 0.863887 0.153779 C\n0.023653 0.636113 0.153779 C\n0.976347 0.363887 0.653779 C\n0.547116 0.371501 0.620652 C\n0.452884 0.628499 0.120652 C\n0.952884 0.871501 0.120652 C\n0.047116 0.128499 0.620652 C\n0.414297 0.256171 0.511691 C\n0.585703 0.743829 0.011691 C\n0.085703 0.756171 0.011691 C\n0.914297 0.243829 0.511691 C\n0.445023 0.441334 0.661042 C\n0.554977 0.558666 0.161042 C\n0.054977 0.941334 0.161042 C\n0.945023 0.058666 0.661042 C\n0.484384 0.492259 0.479514 C\n0.515616 0.507741 0.979514 C\n0.015616 0.992259 0.979514 C\n0.984384 0.007741 0.479514 C\n0.611383 0.821123 0.450372 Br\n0.388617 0.178877 0.950372 Br\n0.888617 0.321123 0.950372 Br\n0.111383 0.678877 0.450372 Br\n0.624652 0.153305 0.835245 Br\n0.375348 0.846695 0.335245 Br\n0.875348 0.653305 0.335245 Br\n0.124652 0.346695 0.835245 Br\n0.707767 0.793957 0.694554 N\n0.292233 0.206043 0.194554 N\n0.792233 0.293957 0.194554 N\n0.207767 0.706043 0.694554 N\n0.742683 0.481655 0.682637 N\n0.257317 0.518345 0.182637 N\n0.757317 0.981655 0.182637 N\n0.242683 0.018345 0.682637 N\n0.813238 0.728529 0.659451 N\n0.186762 0.271471 0.159451 N\n0.686762 0.228529 0.159451 N\n0.313238 0.771471 0.659451 N\n0.770835 0.667396 0.841690 N\n0.229165 0.332604 0.341690 N\n0.729165 0.167396 0.341690 N\n0.270835 0.832604 0.841690 N\n0.531268 0.184679 0.590811 N\n0.468732 0.815321 0.090811 N\n0.968732 0.684679 0.090811 N\n0.031268 0.315321 0.590811 N\n0.466867 0.309118 0.444880 N\n0.533133 0.690882 0.944880 N\n0.033133 0.809118 0.944880 N\n0.966867 0.190882 0.444880 N\n0.426920 0.259086 0.630421 N\n0.573080 0.740914 0.130421 N\n0.073080 0.759086 0.130421 N\n0.926920 0.240914 0.630421 N\n0.498538 0.499692 0.598775 N\n0.501462 0.500308 0.098775 N\n0.001462 0.999692 0.098775 N\n0.998538 0.000308 0.598775 N\n0.557604 0.782423 0.712809 O\n0.442396 0.217577 0.212809 O\n0.942396 0.282423 0.212809 O\n0.057604 0.717577 0.712809 O\n0.682021 0.187546 0.567479 O\n0.317979 0.812454 0.067479 O\n0.817979 0.687546 0.067479 O\n0.182021 0.312454 0.567479 O\n",
"nsites": 212,
"nelements": 6,
"elements": [
"Mn",
"H",
"C",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-H-Mn-N-O",
"density": 1.7349231177656323,
"density_atomic": 0.10425346616300978,
"volume": 2033.50553034389,
"volume_molar": 5.776441764136489,
"formula_full": "Mn4 H112 C48 Br8 N32 O8",
"formula_reduced": "MnH28C12Br2(N4O)2",
"formula_anonymous": "AB2C2D8E12F28",
"energy": -1230.65169035,
"energy_per_atom": -5.804960803537736,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1218.48369035,
"band_gap": 3.8754,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0731834,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.391000Z",
"spacegroup": 33
},
{
"id": "mp-1199834",
"created_at": "2022-09-04T14:44:21.946486Z",
"structure_string": "Cr16 Xe20 F176\n1.0\n12.317843 -0.000000 0.000000\n0.000000 16.395018 0.000000\n0.000000 0.000000 17.242089\nCr Xe F\n16 20 176\ndirect\n0.844257 0.607226 0.361184 Cr\n0.344257 0.892774 0.638816 Cr\n0.155743 0.107226 0.138816 Cr\n0.655743 0.392774 0.861184 Cr\n0.155743 0.392774 0.638816 Cr\n0.655743 0.107226 0.361184 Cr\n0.844257 0.892774 0.861184 Cr\n0.344257 0.607226 0.138816 Cr\n0.079455 0.637082 0.228750 Cr\n0.579455 0.862918 0.771250 Cr\n0.920545 0.137082 0.271250 Cr\n0.420545 0.362918 0.728750 Cr\n0.920545 0.362918 0.771250 Cr\n0.420545 0.137082 0.228750 Cr\n0.079455 0.862918 0.728750 Cr\n0.579455 0.637082 0.271250 Cr\n0.500000 0.500000 0.500000 Xe\n-0.000000 0.000000 0.500000 Xe\n0.500000 0.000000 -0.000000 Xe\n0.000000 0.500000 -0.000000 Xe\n0.666829 0.422381 0.229817 Xe\n0.166829 0.077619 0.770183 Xe\n0.333171 0.922381 0.270183 Xe\n0.833171 0.577619 0.729817 Xe\n0.333171 0.577619 0.770183 Xe\n0.833171 0.922381 0.229817 Xe\n0.666829 0.077619 0.729817 Xe\n0.166829 0.422381 0.270183 Xe\n0.109922 0.666670 0.452967 Xe\n0.609922 0.833330 0.547033 Xe\n0.890078 0.166670 0.047033 Xe\n0.390078 0.333330 0.952967 Xe\n0.890078 0.333330 0.547033 Xe\n0.390078 0.166670 0.452967 Xe\n0.109922 0.833330 0.952967 Xe\n0.609922 0.666670 0.047033 Xe\n0.636502 0.306995 0.205114 F\n0.136502 0.193005 0.794886 F\n0.363498 0.806995 0.294886 F\n0.863498 0.693005 0.705114 F\n0.363498 0.693005 0.794886 F\n0.863498 0.806995 0.205114 F\n0.636502 0.193005 0.705114 F\n0.136502 0.306995 0.294886 F\n0.648573 0.378550 0.336507 F\n0.148573 0.121450 0.663493 F\n0.351427 0.878550 0.163493 F\n0.851427 0.621450 0.836507 F\n0.351427 0.621450 0.663493 F\n0.851427 0.878550 0.336507 F\n0.648573 0.121450 0.836507 F\n0.148573 0.378550 0.163493 F\n0.816895 0.378261 0.227810 F\n0.316895 0.121739 0.772190 F\n0.183105 0.878261 0.272190 F\n0.683105 0.621739 0.727810 F\n0.183105 0.621739 0.772190 F\n0.683105 0.878261 0.227810 F\n0.816895 0.121739 0.727810 F\n0.316895 0.378261 0.272190 F\n0.678948 0.426534 0.115236 F\n0.178948 0.073466 0.884764 F\n0.321052 0.926534 0.384764 F\n0.821052 0.573466 0.615236 F\n0.321052 0.573466 0.884764 F\n0.821052 0.926534 0.115236 F\n0.678948 0.073466 0.615236 F\n0.178948 0.426534 0.384764 F\n0.507165 0.426738 0.216607 F\n0.007165 0.073262 0.783393 F\n0.492835 0.926738 0.283393 F\n0.992835 0.573262 0.716607 F\n0.492835 0.573262 0.783393 F\n0.992835 0.926738 0.216607 F\n0.507165 0.073262 0.716607 F\n0.007165 0.426738 0.283393 F\n0.197696 0.698099 0.544116 F\n0.697696 0.801901 0.455884 F\n0.802304 0.198099 0.955884 F\n0.302304 0.301901 0.044116 F\n0.802304 0.301901 0.455884 F\n0.302304 0.198099 0.544116 F\n0.197696 0.801901 0.044116 F\n0.697696 0.698099 0.955884 F\n0.162556 0.557651 0.485041 F\n0.662556 0.942349 0.514959 F\n0.837444 0.057651 0.014959 F\n0.337444 0.442349 0.985041 F\n0.837444 0.442349 0.514959 F\n0.337444 0.057651 0.485041 F\n0.162556 0.942349 0.985041 F\n0.662556 0.557651 0.014959 F\n0.998695 0.662242 0.535965 F\n0.498695 0.837758 0.464035 F\n0.001305 0.162242 0.964035 F\n0.501305 0.337758 0.035965 F\n0.001305 0.337758 0.464035 F\n0.501305 0.162242 0.535965 F\n0.998695 0.837758 0.035965 F\n0.498695 0.662242 0.964035 F\n0.089373 0.786602 0.448988 F\n0.589373 0.713398 0.551012 F\n0.910627 0.286602 0.051012 F\n0.410627 0.213398 0.948988 F\n0.910627 0.213398 0.551012 F\n0.410627 0.286602 0.448988 F\n0.089373 0.713398 0.948988 F\n0.589373 0.786602 0.051012 F\n0.253843 0.683510 0.402871 F\n0.753843 0.816490 0.597129 F\n0.746157 0.183510 0.097129 F\n0.246157 0.316490 0.902871 F\n0.746157 0.316490 0.597129 F\n0.246157 0.183510 0.402871 F\n0.253843 0.816490 0.902871 F\n0.753843 0.683510 0.097129 F\n0.400295 0.463326 0.412244 F\n0.900295 0.036674 0.587756 F\n0.599705 0.963326 0.087756 F\n0.099705 0.536674 0.912244 F\n0.599705 0.536674 0.587756 F\n0.099705 0.963326 0.412244 F\n0.400295 0.036674 0.912244 F\n0.900295 0.463326 0.087756 F\n0.412873 0.605025 0.510788 F\n0.912873 0.894975 0.489212 F\n0.587127 0.105025 0.989212 F\n0.087127 0.394975 0.010788 F\n0.587127 0.394975 0.489212 F\n0.087127 0.105025 0.510788 F\n0.412873 0.894975 0.010788 F\n0.912873 0.605025 0.989212 F\n0.759972 0.594159 0.442909 F\n0.259972 0.905841 0.557091 F\n0.240028 0.094159 0.057091 F\n0.740028 0.405841 0.942909 F\n0.240028 0.405841 0.557091 F\n0.740028 0.094159 0.442909 F\n0.759972 0.905841 0.942909 F\n0.259972 0.594159 0.057091 F\n0.967721 0.563470 0.411678 F\n0.467721 0.936530 0.588322 F\n0.032279 0.063470 0.088322 F\n0.532279 0.436530 0.911678 F\n0.032279 0.436530 0.588322 F\n0.532279 0.063470 0.411678 F\n0.967721 0.936530 0.911678 F\n0.467721 0.563470 0.088322 F\n0.803289 0.509768 0.315475 F\n0.303289 0.990232 0.684525 F\n0.196711 0.009768 0.184525 F\n0.696711 0.490232 0.815475 F\n0.196711 0.490232 0.684525 F\n0.696711 0.009768 0.315475 F\n0.803289 0.990232 0.815475 F\n0.303289 0.509768 0.184525 F\n0.725849 0.662332 0.305318 F\n0.225849 0.837668 0.694682 F\n0.274151 0.162332 0.194682 F\n0.774151 0.337668 0.805318 F\n0.274151 0.337668 0.694682 F\n0.774151 0.162332 0.305318 F\n0.725849 0.837668 0.805318 F\n0.225849 0.662332 0.194682 F\n0.899593 0.705073 0.388272 F\n0.399593 0.794927 0.611728 F\n0.100407 0.205073 0.111728 F\n0.600407 0.294927 0.888272 F\n0.100407 0.294927 0.611728 F\n0.600407 0.205073 0.388272 F\n0.899593 0.794927 0.888272 F\n0.399593 0.705073 0.111728 F\n0.932766 0.616941 0.264956 F\n0.432766 0.883059 0.735044 F\n0.067234 0.116941 0.235044 F\n0.567234 0.383059 0.764956 F\n0.067234 0.383059 0.735044 F\n0.567234 0.116941 0.264956 F\n0.932766 0.883059 0.764956 F\n0.432766 0.616941 0.235044 F\n0.091458 0.715756 0.302762 F\n0.591458 0.784244 0.697238 F\n0.908542 0.215756 0.197238 F\n0.408542 0.284244 0.802762 F\n0.908542 0.284244 0.697238 F\n0.408542 0.215756 0.302762 F\n0.091458 0.784244 0.802762 F\n0.591458 0.715756 0.197238 F\n0.082095 0.538766 0.177675 F\n0.582095 0.961234 0.822325 F\n0.917905 0.038766 0.322325 F\n0.417905 0.461234 0.677675 F\n0.917905 0.461234 0.822325 F\n0.417905 0.038766 0.177675 F\n0.082095 0.961234 0.677675 F\n0.582095 0.538766 0.322325 F\n0.141475 0.567677 0.310703 F\n0.641475 0.932323 0.689297 F\n0.858525 0.067677 0.189297 F\n0.358525 0.432324 0.810703 F\n0.858525 0.432324 0.689297 F\n0.358525 0.067677 0.310703 F\n0.141475 0.932323 0.810703 F\n0.641475 0.567677 0.189297 F\n0.026214 0.693901 0.151156 F\n0.526214 0.806099 0.848844 F\n0.973786 0.193901 0.348844 F\n0.473786 0.306099 0.651156 F\n0.973786 0.306099 0.848844 F\n0.473786 0.193901 0.151156 F\n0.026214 0.806099 0.651156 F\n0.526214 0.693901 0.348844 F\n",
"nsites": 212,
"nelements": 3,
"elements": [
"Cr",
"Xe",
"F"
],
"chemical_system": "Cr-F-Xe",
"density": 3.2435336865385556,
"density_atomic": 0.0608834727376124,
"volume": 3482.061559031788,
"volume_molar": 9.891257001638904,
"formula_full": "Cr16 Xe20 F176",
"formula_reduced": "Cr4Xe5F44",
"formula_anonymous": "A4B5C44",
"energy": -803.3696956900001,
"energy_per_atom": -3.7894796966509436,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -690.07369569,
"band_gap": 1.3084000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 32.0000003,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.295000Z",
"spacegroup": 61
},
{
"id": "mp-1197937",
"created_at": "2022-09-04T14:39:09.535488Z",
"structure_string": "H96 Rh8 N48 O60\n1.0\n15.228045 0.000000 0.000000\n0.000000 12.269180 0.000000\n0.000000 0.000000 10.542898\nH Rh N O\n96 8 48 60\ndirect\n0.533912 0.872205 0.827125 H\n0.466088 0.127795 0.327125 H\n0.966088 0.372205 0.327125 H\n0.033912 0.627795 0.827125 H\n0.495146 0.838226 0.687469 H\n0.504854 0.161774 0.187469 H\n0.004854 0.338226 0.187469 H\n0.995146 0.661774 0.687469 H\n0.467358 0.766437 0.811384 H\n0.532642 0.233563 0.311384 H\n0.032642 0.266437 0.311384 H\n0.967358 0.733563 0.811384 H\n0.669329 0.855734 0.909783 H\n0.330671 0.144266 0.409783 H\n0.830671 0.355734 0.409783 H\n0.169329 0.644266 0.909783 H\n0.747159 0.763835 0.911757 H\n0.252841 0.236165 0.411757 H\n0.752841 0.263835 0.411757 H\n0.247159 0.736165 0.911757 H\n0.745116 0.853957 0.793642 H\n0.254884 0.146043 0.293642 H\n0.754884 0.353957 0.293642 H\n0.245116 0.646043 0.793642 H\n0.639498 0.632866 0.981457 H\n0.360502 0.367134 0.481457 H\n0.860502 0.132866 0.481457 H\n0.139498 0.867134 0.981457 H\n0.532256 0.642376 0.950818 H\n0.467744 0.357624 0.450818 H\n0.967744 0.142376 0.450818 H\n0.032256 0.857624 0.950818 H\n0.590348 0.535414 0.902633 H\n0.409652 0.464586 0.402633 H\n0.909652 0.035414 0.402633 H\n0.090348 0.964586 0.902633 H\n0.726478 0.529724 0.689279 H\n0.273522 0.470276 0.189279 H\n0.773522 0.029724 0.189279 H\n0.226478 0.970276 0.689279 H\n0.787102 0.645433 0.692632 H\n0.212898 0.354567 0.192632 H\n0.712898 0.145433 0.192632 H\n0.287102 0.854567 0.692632 H\n0.762621 0.582023 0.826763 H\n0.237379 0.417977 0.326763 H\n0.737379 0.082023 0.326763 H\n0.262621 0.917977 0.826763 H\n0.531118 0.866342 0.330910 H\n0.468882 0.133658 0.830910 H\n0.968882 0.366342 0.830910 H\n0.031118 0.633658 0.330910 H\n0.463312 0.767479 0.376056 H\n0.536688 0.232521 0.876056 H\n0.036688 0.267479 0.876056 H\n0.963312 0.732521 0.376056 H\n0.497991 0.858900 0.478598 H\n0.502009 0.141100 0.978598 H\n0.002009 0.358900 0.978598 H\n0.997991 0.641100 0.478598 H\n0.669019 0.894889 0.329545 H\n0.330981 0.105111 0.829545 H\n0.830981 0.394889 0.829545 H\n0.169019 0.605111 0.329545 H\n0.761395 0.835296 0.375597 H\n0.238605 0.164704 0.875597 H\n0.738605 0.335296 0.875597 H\n0.261395 0.664704 0.375597 H\n0.713922 0.800621 0.238737 H\n0.286078 0.199379 0.738737 H\n0.786078 0.300621 0.738737 H\n0.213922 0.699379 0.238737 H\n0.530874 0.656111 0.222538 H\n0.469126 0.343889 0.722538 H\n0.969126 0.156111 0.722538 H\n0.030874 0.843889 0.222538 H\n0.636358 0.625253 0.195124 H\n0.363642 0.374747 0.695124 H\n0.863642 0.125253 0.695124 H\n0.136358 0.874747 0.195124 H\n0.574668 0.544940 0.282518 H\n0.425332 0.455060 0.782518 H\n0.925332 0.044940 0.782518 H\n0.074668 0.955060 0.282518 H\n0.723510 0.530057 0.463904 H\n0.276490 0.469943 0.963904 H\n0.776490 0.030057 0.963904 H\n0.223510 0.969943 0.463904 H\n0.762439 0.594060 0.335660 H\n0.237561 0.405940 0.835660 H\n0.737561 0.094060 0.835660 H\n0.262439 0.905940 0.335660 H\n0.788197 0.639352 0.478437 H\n0.211803 0.360648 0.978437 H\n0.711803 0.139352 0.978437 H\n0.288197 0.860648 0.478437 H\n0.627336 0.701519 0.744763 Rh\n0.372664 0.298481 0.244763 Rh\n0.872664 0.201519 0.244763 Rh\n0.127336 0.798481 0.744763 Rh\n0.626510 0.707388 0.430141 Rh\n0.373490 0.292612 0.930141 Rh\n0.873490 0.207388 0.930141 Rh\n0.126510 0.792612 0.430141 Rh\n0.519065 0.806500 0.770256 N\n0.480935 0.193500 0.270256 N\n0.980935 0.306500 0.270256 N\n0.019065 0.693500 0.770256 N\n0.706447 0.806486 0.851887 N\n0.293553 0.193514 0.351887 N\n0.793553 0.306486 0.351887 N\n0.206447 0.693514 0.851887 N\n0.591955 0.618584 0.913900 N\n0.408045 0.381416 0.413900 N\n0.908045 0.118584 0.413900 N\n0.091955 0.881416 0.913900 N\n0.738455 0.601569 0.737884 N\n0.261545 0.398431 0.237884 N\n0.761545 0.101569 0.237884 N\n0.238455 0.898431 0.737884 N\n0.517370 0.811748 0.403195 N\n0.482630 0.188252 0.903195 N\n0.982630 0.311748 0.903195 N\n0.017370 0.688252 0.403195 N\n0.701783 0.821964 0.331116 N\n0.298217 0.178036 0.831116 N\n0.798217 0.321964 0.831116 N\n0.201783 0.678036 0.331116 N\n0.587447 0.625095 0.262458 N\n0.412553 0.374905 0.762458 N\n0.912553 0.125095 0.762458 N\n0.087447 0.874905 0.262458 N\n0.737731 0.605900 0.426394 N\n0.262269 0.394100 0.926394 N\n0.762269 0.105900 0.926394 N\n0.237731 0.894100 0.426394 N\n0.926048 0.427910 0.590592 N\n0.073952 0.572090 0.090592 N\n0.573952 0.927910 0.090592 N\n0.426048 0.072090 0.590592 N\n0.630365 0.364123 0.593518 N\n0.369635 0.635877 0.093518 N\n0.869635 0.864123 0.093518 N\n0.130365 0.135877 0.593518 N\n0.644961 0.343732 0.081897 N\n0.355039 0.656268 0.581897 N\n0.855039 0.843732 0.581897 N\n0.144961 0.156268 0.081897 N\n0.804109 0.576228 0.085891 N\n0.195891 0.423772 0.585891 N\n0.695891 0.076228 0.585891 N\n0.304109 0.923772 0.085891 N\n0.552563 0.596655 0.649823 O\n0.447437 0.403345 0.149823 O\n0.947437 0.096655 0.149823 O\n0.052563 0.903345 0.649823 O\n0.554191 0.596704 0.521091 O\n0.445809 0.403296 0.021091 O\n0.945809 0.096704 0.021091 O\n0.054191 0.903296 0.521091 O\n0.663273 0.775320 0.588748 O\n0.336727 0.224680 0.088748 O\n0.836727 0.275320 0.088748 O\n0.163273 0.724680 0.588748 O\n0.918834 0.325414 0.588220 O\n0.081166 0.674586 0.088220 O\n0.581166 0.825414 0.088220 O\n0.418834 0.174586 0.588220 O\n0.934515 0.477889 0.695795 O\n0.065485 0.522111 0.195795 O\n0.565485 0.977889 0.195795 O\n0.434515 0.022111 0.695795 O\n0.923314 0.481937 0.487268 O\n0.076686 0.518063 0.987268 O\n0.576686 0.981937 0.987268 O\n0.423314 0.018063 0.487268 O\n0.599611 0.352082 0.703401 O\n0.400389 0.647918 0.203401 O\n0.900389 0.852082 0.203401 O\n0.099611 0.147918 0.703401 O\n0.590808 0.329292 0.496559 O\n0.409192 0.670708 0.996559 O\n0.909192 0.829292 0.996559 O\n0.090808 0.170708 0.496559 O\n0.704689 0.412765 0.580168 O\n0.295311 0.587235 0.080168 O\n0.795311 0.912765 0.080168 O\n0.204689 0.087235 0.580168 O\n0.636872 0.241760 0.106101 O\n0.363128 0.758240 0.606101 O\n0.863128 0.741760 0.606101 O\n0.136872 0.258240 0.106101 O\n0.638393 0.374919 0.967576 O\n0.361607 0.625081 0.467576 O\n0.861607 0.874919 0.467576 O\n0.138393 0.125081 0.967576 O\n0.658593 0.410689 0.169838 O\n0.341407 0.589311 0.669838 O\n0.841407 0.910689 0.669838 O\n0.158593 0.089311 0.169838 O\n0.834058 0.544659 0.190746 O\n0.165942 0.455341 0.690746 O\n0.665942 0.044659 0.690746 O\n0.334058 0.955341 0.190746 O\n0.831867 0.537888 0.982387 O\n0.168133 0.462112 0.482387 O\n0.668133 0.037888 0.482387 O\n0.331867 0.962112 0.982387 O\n0.743816 0.650454 0.083925 O\n0.256184 0.349546 0.583925 O\n0.756184 0.150454 0.583925 O\n0.243816 0.849546 0.083925 O\n",
"nsites": 212,
"nelements": 4,
"elements": [
"H",
"Rh",
"N",
"O"
],
"chemical_system": "H-N-O-Rh",
"density": 2.1515910797845863,
"density_atomic": 0.10762574397130815,
"volume": 1969.7889387553676,
"volume_molar": 5.595446347488605,
"formula_full": "H96 Rh8 N48 O60",
"formula_reduced": "H24Rh2(N4O5)3",
"formula_anonymous": "A2B12C15D24",
"energy": -1187.6233809100002,
"energy_per_atom": -5.601997079764152,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1177.96338091,
"band_gap": 0.7143999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.2884786,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.516000Z",
"spacegroup": 33
},
{
"id": "mp-1204301",
"created_at": "2022-09-04T14:42:42.670917Z",
"structure_string": "Co8 H104 N48 O52\n1.0\n7.876540 0.000000 0.000000\n0.000000 24.046428 0.000000\n-7.781902 0.000000 11.299274\nCo H N O\n8 104 48 52\ndirect\n0.682873 0.395823 0.262771 Co\n0.682873 0.104177 0.762771 Co\n0.317127 0.604177 0.737229 Co\n0.317127 0.895823 0.237229 Co\n0.852645 0.404118 0.767536 Co\n0.852645 0.095882 0.267536 Co\n0.147355 0.595882 0.232464 Co\n0.147355 0.904118 0.732464 Co\n0.609481 0.291247 0.297920 H\n0.609481 0.208753 0.797920 H\n0.390519 0.708753 0.702080 H\n0.390519 0.791247 0.202080 H\n0.797468 0.292856 0.277529 H\n0.797468 0.207144 0.777529 H\n0.202532 0.707144 0.722471 H\n0.202532 0.792856 0.222471 H\n0.550875 0.295826 0.163845 H\n0.550875 0.204174 0.663845 H\n0.449125 0.704174 0.836155 H\n0.449125 0.795826 0.336155 H\n0.799646 0.378249 0.114504 H\n0.799646 0.121751 0.614504 H\n0.200354 0.621751 0.885496 H\n0.200354 0.878249 0.385496 H\n0.996108 0.371499 0.253005 H\n0.996108 0.128501 0.753005 H\n0.003892 0.628501 0.746995 H\n0.003892 0.871499 0.246995 H\n0.924176 0.434443 0.195084 H\n0.924176 0.065557 0.695084 H\n0.075824 0.565557 0.804916 H\n0.075824 0.934443 0.304916 H\n0.048886 0.427021 0.453258 H\n0.048886 0.072979 0.953258 H\n0.951114 0.572979 0.546742 H\n0.951114 0.927021 0.046742 H\n0.002323 0.362114 0.471441 H\n0.002323 0.137886 0.971441 H\n0.997677 0.637886 0.528559 H\n0.997677 0.862114 0.028559 H\n0.894536 0.413589 0.496823 H\n0.894536 0.086411 0.996823 H\n0.105464 0.586411 0.503177 H\n0.105464 0.913589 0.003177 H\n0.374070 0.434434 0.285529 H\n0.374070 0.065566 0.785529 H\n0.625930 0.565566 0.714471 H\n0.625930 0.934434 0.214471 H\n0.532024 0.395606 0.399202 H\n0.532024 0.104394 0.899202 H\n0.467976 0.604394 0.600798 H\n0.467976 0.895606 0.100798 H\n0.364744 0.366174 0.271952 H\n0.364744 0.133826 0.771952 H\n0.635256 0.633826 0.728048 H\n0.635256 0.866174 0.228048 H\n0.447388 0.422805 0.617934 H\n0.447388 0.077195 0.117934 H\n0.552612 0.577195 0.382066 H\n0.552612 0.922805 0.882066 H\n0.504767 0.435481 0.750573 H\n0.504767 0.064519 0.250573 H\n0.495233 0.564519 0.249427 H\n0.495233 0.935481 0.749427 H\n0.470124 0.370884 0.702456 H\n0.470124 0.129116 0.202456 H\n0.529876 0.629116 0.297544 H\n0.529876 0.870884 0.797544 H\n0.175831 0.371743 0.764599 H\n0.175831 0.128257 0.264599 H\n0.824169 0.628257 0.235401 H\n0.824169 0.871743 0.735401 H\n0.264392 0.395907 0.897363 H\n0.264392 0.104093 0.397363 H\n0.735608 0.604093 0.102637 H\n0.735608 0.895907 0.602637 H\n0.207031 0.439367 0.791297 H\n0.207031 0.060633 0.291297 H\n0.792969 0.560633 0.208703 H\n0.792969 0.939367 0.708703 H\n0.105882 0.411376 0.003359 H\n0.105882 0.088624 0.503359 H\n0.894118 0.588624 0.996641 H\n0.894118 0.911376 0.496641 H\n0.898466 0.374315 0.967394 H\n0.898466 0.125685 0.467394 H\n0.101534 0.625685 0.032606 H\n0.101534 0.874315 0.532606 H\n0.887077 0.442438 0.961677 H\n0.887077 0.057562 0.461677 H\n0.112923 0.557562 0.038323 H\n0.112923 0.942438 0.538323 H\n0.773312 0.302948 0.670824 H\n0.773312 0.197052 0.170824 H\n0.226688 0.697052 0.329176 H\n0.226688 0.802948 0.829176 H\n0.749424 0.302706 0.782688 H\n0.749424 0.197294 0.282688 H\n0.250576 0.697294 0.217312 H\n0.250576 0.802706 0.717312 H\n0.981805 0.297981 0.809002 H\n0.981805 0.202019 0.309002 H\n0.018195 0.702019 0.190998 H\n0.018195 0.797981 0.690998 H\n0.809565 0.283557 0.012532 H\n0.809565 0.216443 0.512532 H\n0.190435 0.716443 0.987468 H\n0.190435 0.783557 0.487468 H\n0.578140 0.301990 0.943806 H\n0.578140 0.198010 0.443806 H\n0.421860 0.698010 0.056194 H\n0.421860 0.801990 0.556194 H\n0.655694 0.308933 0.248832 N\n0.655694 0.191067 0.748832 N\n0.344306 0.691067 0.751168 N\n0.344306 0.808933 0.251168 N\n0.870220 0.396039 0.197063 N\n0.870220 0.103961 0.697063 N\n0.129780 0.603961 0.802937 N\n0.129780 0.896039 0.302937 N\n0.936984 0.400755 0.442368 N\n0.936984 0.099245 0.942368 N\n0.063016 0.599245 0.557632 N\n0.063016 0.900755 0.057632 N\n0.463157 0.399354 0.309915 N\n0.463157 0.100646 0.809915 N\n0.536843 0.600646 0.690085 N\n0.536843 0.899354 0.190085 N\n0.532376 0.408528 0.703162 N\n0.532376 0.091472 0.203162 N\n0.467624 0.591472 0.296838 N\n0.467624 0.908528 0.796838 N\n0.159730 0.403348 0.808982 N\n0.159730 0.096652 0.308982 N\n0.840270 0.596652 0.191018 N\n0.840270 0.903348 0.691018 N\n0.948749 0.408849 0.946351 N\n0.948749 0.091151 0.446351 N\n0.051251 0.591151 0.053649 N\n0.051251 0.908849 0.553649 N\n0.839392 0.316637 0.755846 N\n0.839392 0.183363 0.255846 N\n0.160608 0.683363 0.244154 N\n0.160608 0.816637 0.744154 N\n0.454441 0.477177 0.107888 N\n0.454441 0.022823 0.607888 N\n0.545559 0.522823 0.892112 N\n0.545559 0.977177 0.392112 N\n0.773761 0.483987 0.613181 N\n0.773761 0.016013 0.113181 N\n0.226239 0.516013 0.386819 N\n0.226239 0.983987 0.886819 N\n0.299154 0.275522 0.422502 N\n0.299154 0.224478 0.922502 N\n0.700846 0.724478 0.577498 N\n0.700846 0.775522 0.077498 N\n0.165066 0.239407 0.134593 N\n0.165066 0.260593 0.634593 N\n0.834934 0.760593 0.865407 N\n0.834934 0.739407 0.365407 N\n0.614811 0.490081 0.209833 O\n0.614811 0.009919 0.709833 O\n0.385189 0.509919 0.790167 O\n0.385189 0.990081 0.290167 O\n0.415868 0.424923 0.086439 O\n0.415868 0.075077 0.586439 O\n0.584132 0.575077 0.913561 O\n0.584132 0.924923 0.413561 O\n0.340207 0.513012 0.034215 O\n0.340207 0.986988 0.534215 O\n0.659793 0.486988 0.965785 O\n0.659793 0.013012 0.465785 O\n0.833338 0.495719 0.719434 O\n0.833338 0.004281 0.219434 O\n0.166662 0.504281 0.280566 O\n0.166662 0.995719 0.780566 O\n0.751967 0.432179 0.586156 O\n0.751967 0.067821 0.086156 O\n0.248033 0.567821 0.413844 O\n0.248033 0.932179 0.913844 O\n0.739910 0.520675 0.540311 O\n0.739910 0.979325 0.040311 O\n0.260090 0.479325 0.459689 O\n0.260090 0.020675 0.959689 O\n0.129568 0.301938 0.374089 O\n0.129568 0.198062 0.874089 O\n0.870432 0.698062 0.625911 O\n0.870432 0.801938 0.125911 O\n0.467970 0.301339 0.472989 O\n0.467970 0.198661 0.972989 O\n0.532030 0.698661 0.527011 O\n0.532030 0.801339 0.027011 O\n0.296681 0.222349 0.419296 O\n0.296681 0.277651 0.919296 O\n0.703319 0.777651 0.580704 O\n0.703319 0.722349 0.080704 O\n0.198866 0.291194 0.144999 O\n0.198866 0.208806 0.644999 O\n0.801134 0.708806 0.855001 O\n0.801134 0.791194 0.355001 O\n0.979293 0.221434 0.073078 O\n0.979293 0.278566 0.573078 O\n0.020707 0.778566 0.926922 O\n0.020707 0.721434 0.426922 O\n0.313254 0.204980 0.184521 O\n0.313254 0.295020 0.684521 O\n0.686746 0.795020 0.815479 O\n0.686746 0.704980 0.315479 O\n0.716740 0.316063 0.973940 O\n0.716740 0.183937 0.473940 O\n0.283260 0.683937 0.026060 O\n0.283260 0.816063 0.526060 O\n",
"nsites": 212,
"nelements": 4,
"elements": [
"Co",
"H",
"N",
"O"
],
"chemical_system": "Co-H-N-O",
"density": 1.6143484465634805,
"density_atomic": 0.09906021474905019,
"volume": 2140.1124612647045,
"volume_molar": 6.0792728697953295,
"formula_full": "Co8 H104 N48 O52",
"formula_reduced": "Co2H26N12O13",
"formula_anonymous": "A2B12C13D26",
"energy": -1204.75816965,
"energy_per_atom": -5.68282155495283,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1155.93016965,
"band_gap": 2.0242,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0421233,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.664000Z",
"spacegroup": 14
},
{
"id": "mp-1201750",
"created_at": "2022-09-04T14:42:29.138735Z",
"structure_string": "B52 H108 C24 S12 F16\n1.0\n11.922007 0.000000 0.000000\n0.427546 13.841942 0.000000\n0.494800 1.294717 14.312086\nB H C S F\n52 108 24 12 16\ndirect\n0.377208 0.371136 0.388711 B\n0.622792 0.628864 0.611289 B\n0.255787 0.354394 0.461132 B\n0.744213 0.645606 0.538868 B\n0.262863 0.311495 0.346814 B\n0.737137 0.688505 0.653186 B\n0.340028 0.396606 0.270789 B\n0.659972 0.603394 0.729211 B\n0.380258 0.492646 0.338351 B\n0.619742 0.507354 0.661649 B\n0.328005 0.465973 0.455238 B\n0.671995 0.534027 0.544762 B\n0.141397 0.373253 0.386581 B\n0.858603 0.626747 0.613419 B\n0.189887 0.398340 0.269797 B\n0.810113 0.601660 0.730203 B\n0.263423 0.508065 0.266763 B\n0.736577 0.491935 0.733237 B\n0.255567 0.552374 0.378361 B\n0.744433 0.447626 0.621639 B\n0.178664 0.467583 0.453748 B\n0.821336 0.532417 0.546252 B\n0.138023 0.495162 0.335678 B\n0.861977 0.504838 0.664322 B\n0.773801 0.819962 0.209023 B\n0.226199 0.180038 0.790977 B\n0.836265 0.879658 0.107535 B\n0.163735 0.120342 0.892465 B\n0.696545 0.834733 0.105800 B\n0.303455 0.165267 0.894200 B\n0.692139 0.723165 0.179005 B\n0.307861 0.276835 0.820995 B\n0.829321 0.699226 0.226236 B\n0.170679 0.300774 0.773764 B\n0.917267 0.795735 0.181609 B\n0.082733 0.204265 0.818391 B\n0.794713 0.816340 0.014167 B\n0.205287 0.183660 0.985833 B\n0.705464 0.721590 0.055162 B\n0.294536 0.278410 0.944838 B\n0.788741 0.640822 0.129369 B\n0.211259 0.359178 0.870631 B\n0.926194 0.683250 0.131306 B\n0.073806 0.316750 0.868694 B\n0.930690 0.793617 0.058056 B\n0.069310 0.206383 0.941944 B\n0.850391 0.695812 0.025805 B\n0.149609 0.304188 0.974195 B\n0.691537 0.207773 0.123540 B\n0.308463 0.792227 0.876460 B\n0.745077 0.047974 0.588706 B\n0.254923 0.952026 0.411294 B\n0.591092 0.231015 0.555069 H\n0.408908 0.768985 0.444931 H\n0.506295 0.337354 0.576310 H\n0.493705 0.662646 0.423690 H\n0.439042 0.226540 0.556103 H\n0.560958 0.773460 0.443897 H\n0.448662 0.150840 0.396073 H\n0.551338 0.849160 0.603927 H\n0.519066 0.209087 0.292698 H\n0.480934 0.790913 0.707302 H\n0.600418 0.158677 0.389255 H\n0.399582 0.841323 0.610745 H\n0.077536 0.211085 0.538950 H\n0.922464 0.788915 0.461050 H\n0.001942 0.316881 0.575259 H\n0.998058 0.683119 0.424741 H\n0.925200 0.216413 0.540753 H\n0.074800 0.783587 0.459247 H\n0.917093 0.176973 0.360822 H\n0.082907 0.823027 0.639178 H\n0.008389 0.234527 0.272623 H\n0.991611 0.765473 0.727377 H\n0.067521 0.156090 0.367306 H\n0.932479 0.843910 0.632694 H\n0.467555 0.590543 0.146510 H\n0.532445 0.409457 0.853490 H\n0.408213 0.502746 0.078508 H\n0.591787 0.497254 0.921492 H\n0.402795 0.629414 0.036571 H\n0.597205 0.370586 0.963429 H\n0.279970 0.758017 0.121162 H\n0.720030 0.241983 0.878838 H\n0.189054 0.727590 0.221509 H\n0.810946 0.272410 0.778491 H\n0.339021 0.718775 0.234135 H\n0.660979 0.281225 0.765865 H\n0.253721 0.300779 0.530981 H\n0.746279 0.699221 0.469019 H\n0.265286 0.227318 0.335229 H\n0.734714 0.772682 0.664771 H\n0.396627 0.372213 0.206362 H\n0.603373 0.627787 0.793638 H\n0.466132 0.534424 0.320862 H\n0.533868 0.465576 0.679138 H\n0.377396 0.489566 0.520152 H\n0.622604 0.510434 0.479848 H\n0.140764 0.375359 0.204519 H\n0.859236 0.624641 0.795481 H\n0.252490 0.636698 0.389844 H\n0.747510 0.363302 0.610156 H\n0.121831 0.492153 0.518036 H\n0.878169 0.507847 0.481964 H\n0.051722 0.537971 0.317105 H\n0.948278 0.462029 0.682895 H\n0.793795 0.021417 0.383186 H\n0.206205 0.978583 0.616814 H\n0.908025 0.957744 0.328971 H\n0.091975 0.042256 0.671029 H\n0.813295 0.034925 0.257113 H\n0.186705 0.965075 0.742887 H\n0.602545 0.998331 0.243119 H\n0.397455 0.001669 0.756881 H\n0.539617 0.885615 0.288114 H\n0.460383 0.114385 0.711886 H\n0.574039 0.971445 0.367655 H\n0.425961 0.028555 0.632345 H\n0.819238 0.033199 0.931720 H\n0.180762 0.966801 0.068280 H\n0.943529 0.965585 0.898916 H\n0.056471 0.034415 0.101084 H\n0.849828 0.015362 0.809833 H\n0.150172 0.984638 0.190167 H\n0.632329 0.951192 0.806919 H\n0.367671 0.048808 0.193081 H\n0.581370 0.861227 0.895687 H\n0.418630 0.138773 0.104313 H\n0.623514 0.977085 0.928060 H\n0.376486 0.022915 0.071940 H\n0.826794 0.477596 0.290606 H\n0.173206 0.522404 0.709394 H\n0.678076 0.503947 0.288862 H\n0.321924 0.496053 0.711138 H\n0.731062 0.387146 0.258976 H\n0.268938 0.612854 0.741024 H\n0.861812 0.365504 0.109809 H\n0.138188 0.634496 0.890191 H\n0.894380 0.463272 0.023768 H\n0.105620 0.536728 0.976232 H\n0.952658 0.460729 0.138349 H\n0.047342 0.539271 0.861651 H\n0.854011 0.964473 0.100561 H\n0.145989 0.035527 0.899439 H\n0.615474 0.887031 0.096992 H\n0.384526 0.112969 0.903008 H\n0.607902 0.698506 0.221299 H\n0.392098 0.301494 0.778701 H\n0.840579 0.658202 0.302228 H\n0.159421 0.341798 0.697772 H\n0.991563 0.821552 0.226556 H\n0.008437 0.178448 0.773444 H\n0.631246 0.695522 0.010345 H\n0.368754 0.304478 0.989655 H\n0.006610 0.629927 0.139627 H\n0.993390 0.370073 0.860373 H\n0.014569 0.817526 0.015416 H\n0.985431 0.182474 0.984584 H\n0.876222 0.652720 0.959462 H\n0.123778 0.347280 0.040538 H\n0.512188 0.271618 0.539538 C\n0.487812 0.728382 0.460462 C\n0.520042 0.194070 0.368653 C\n0.479958 0.805930 0.631347 C\n0.002419 0.258004 0.529473 C\n0.997581 0.741996 0.470527 C\n0.999996 0.208440 0.346589 C\n0.000004 0.791560 0.653411 C\n0.401264 0.576914 0.098796 C\n0.598736 0.423086 0.901204 C\n0.269821 0.712007 0.187052 C\n0.730179 0.287993 0.812948 C\n0.821529 0.985804 0.320757 C\n0.178471 0.014196 0.679243 C\n0.598276 0.941588 0.301488 C\n0.401724 0.058412 0.698512 C\n0.856066 0.984179 0.882656 C\n0.143934 0.015821 0.117344 C\n0.639007 0.920853 0.880043 C\n0.360993 0.079147 0.119957 C\n0.748147 0.464603 0.256881 C\n0.251853 0.535397 0.743119 C\n0.880467 0.442939 0.098433 C\n0.119533 0.557061 0.901567 C\n0.518818 0.309586 0.416529 S\n0.481182 0.690414 0.583471 S\n0.999801 0.313705 0.411467 S\n0.000199 0.686295 0.588533 S\n0.264113 0.590641 0.153328 S\n0.735887 0.409359 0.846672 S\n0.733640 0.882442 0.319178 S\n0.266360 0.117558 0.680822 S\n0.780673 0.873007 0.889690 S\n0.219327 0.126993 0.110310 S\n0.755122 0.506952 0.135064 S\n0.244878 0.493048 0.864936 S\n0.758252 0.129645 0.520857 F\n0.241748 0.870355 0.479143 F\n0.690221 0.079167 0.670489 F\n0.309779 0.920833 0.329511 F\n0.678872 0.978828 0.550185 F\n0.321128 0.021172 0.449815 F\n0.852058 0.006631 0.611024 F\n0.147942 0.993369 0.388976 F\n0.741449 0.218502 0.032345 F\n0.258551 0.781498 0.967655 F\n0.633968 0.119124 0.136598 F\n0.366032 0.880876 0.863402 F\n0.776524 0.208543 0.190861 F\n0.223476 0.791457 0.809139 F\n0.614294 0.286467 0.135415 F\n0.385706 0.713533 0.864585 F\n",
"nsites": 212,
"nelements": 5,
"elements": [
"B",
"H",
"C",
"S",
"F"
],
"chemical_system": "B-C-F-H-S",
"density": 1.1586912149691364,
"density_atomic": 0.08976076103657496,
"volume": 2361.8338074653357,
"volume_molar": 6.709101717114618,
"formula_full": "B52 H108 C24 S12 F16",
"formula_reduced": "B13H27C6S3F4",
"formula_anonymous": "A3B4C6D13E27",
"energy": -1127.92538429,
"energy_per_atom": -5.320402756084905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1114.49738429,
"band_gap": 5.3274,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2154592,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.484000Z",
"spacegroup": 2
},
{
"id": "mp-15380",
"created_at": "2022-09-04T14:41:26.862477Z",
"structure_string": "Sb36 Se16 F156\n1.0\n13.739167 0.000000 0.000000\n0.000000 15.970288 -0.618092\n0.000000 0.018832 17.443680\nF Se Sb\n156 16 36\ndirect\n0.478813 0.932883 0.969387 F\n0.978813 0.067117 0.530613 F\n0.521187 0.067117 0.030613 F\n0.021187 0.932883 0.469387 F\n0.671385 0.991386 0.949386 F\n0.171385 0.008614 0.550614 F\n0.328615 0.008614 0.050614 F\n0.828615 0.991386 0.449386 F\n0.517931 0.565532 0.969859 F\n0.017931 0.434468 0.530141 F\n0.482069 0.434468 0.030141 F\n0.982069 0.565532 0.469859 F\n0.321866 0.505618 0.966079 F\n0.821866 0.494382 0.533921 F\n0.678134 0.494382 0.033921 F\n0.178134 0.505618 0.466079 F\n0.564156 0.909872 0.832937 F\n0.064156 0.090128 0.667063 F\n0.435844 0.090128 0.167063 F\n0.935844 0.909872 0.332937 F\n0.555936 0.823842 0.693328 F\n0.055936 0.176158 0.806672 F\n0.444064 0.176158 0.306672 F\n0.944064 0.823842 0.193328 F\n0.490651 0.748734 0.822713 F\n0.990651 0.251266 0.677287 F\n0.509349 0.251266 0.177287 F\n0.009349 0.748734 0.322713 F\n0.409036 0.589190 0.844449 F\n0.909036 0.410810 0.655551 F\n0.590964 0.410810 0.155551 F\n0.090964 0.589190 0.344449 F\n0.416702 0.653459 0.699946 F\n0.916702 0.346541 0.800054 F\n0.583298 0.346541 0.300054 F\n0.083298 0.653459 0.199946 F\n0.240854 0.581549 0.756732 F\n0.740854 0.418451 0.743268 F\n0.759146 0.418451 0.243268 F\n0.259146 0.581549 0.256732 F\n0.134057 0.354949 0.753830 F\n0.634057 0.645051 0.746170 F\n0.865943 0.645051 0.246170 F\n0.365943 0.354949 0.253830 F\n0.301244 0.432195 0.808670 F\n0.801244 0.567805 0.691330 F\n0.698756 0.567805 0.191330 F\n0.198756 0.432195 0.308670 F\n0.075763 0.507980 0.702281 F\n0.575763 0.492020 0.797719 F\n0.924237 0.492020 0.297719 F\n0.424237 0.507980 0.202281 F\n0.249789 0.443756 0.660075 F\n0.749789 0.556244 0.839925 F\n0.750211 0.556244 0.339925 F\n0.250211 0.443756 0.160075 F\n0.125232 0.492681 0.851225 F\n0.625232 0.507319 0.648775 F\n0.874768 0.507319 0.148775 F\n0.374768 0.492681 0.351225 F\n0.733954 0.916119 0.748273 F\n0.233954 0.083881 0.751727 F\n0.266046 0.083881 0.251727 F\n0.766046 0.916119 0.248273 F\n0.816658 0.143605 0.715082 F\n0.316658 0.856395 0.784918 F\n0.183342 0.856395 0.284918 F\n0.683342 0.143605 0.215082 F\n0.856930 0.028389 0.820594 F\n0.356930 0.971611 0.679406 F\n0.143070 0.971611 0.179406 F\n0.643070 0.028389 0.320594 F\n0.691195 0.032468 0.644521 F\n0.191195 0.967532 0.855479 F\n0.308805 0.967532 0.355479 F\n0.808805 0.032468 0.144521 F\n0.670081 0.067614 0.797980 F\n0.170081 0.932386 0.702020 F\n0.329919 0.932386 0.202020 F\n0.829919 0.067614 0.297980 F\n0.879685 0.989200 0.669126 F\n0.379685 0.010800 0.830874 F\n0.120315 0.010800 0.330874 F\n0.620315 0.989200 0.169126 F\n0.684149 0.276597 0.048010 F\n0.184149 0.723403 0.451990 F\n0.315851 0.723403 0.951990 F\n0.815851 0.276597 0.548010 F\n0.734552 0.257012 0.831297 F\n0.234552 0.742988 0.668703 F\n0.265448 0.742988 0.168703 F\n0.765448 0.257012 0.331297 F\n0.796372 0.361976 0.948133 F\n0.296372 0.638024 0.551867 F\n0.203628 0.638024 0.051867 F\n0.703628 0.361976 0.448133 F\n0.621757 0.171187 0.932354 F\n0.121757 0.828813 0.567646 F\n0.378243 0.828813 0.067646 F\n0.878243 0.171187 0.432354 F\n0.815565 0.193201 0.957470 F\n0.315565 0.806799 0.542530 F\n0.184435 0.806799 0.042530 F\n0.684435 0.193201 0.457470 F\n0.602707 0.339867 0.920540 F\n0.102707 0.660133 0.579460 F\n0.397293 0.660133 0.079460 F\n0.897293 0.339867 0.420540 F\n0.184386 0.310127 0.981115 F\n0.684386 0.689873 0.518885 F\n0.815614 0.689873 0.018885 F\n0.315614 0.310127 0.481115 F\n0.393090 0.162790 0.925719 F\n0.893090 0.837210 0.574281 F\n0.606910 0.837210 0.074281 F\n0.106910 0.162790 0.425719 F\n0.373406 0.331208 0.941112 F\n0.873406 0.668792 0.558888 F\n0.626594 0.668792 0.058888 F\n0.126594 0.331208 0.441112 F\n0.201601 0.140301 0.962737 F\n0.701601 0.859699 0.537263 F\n0.798399 0.859699 0.037263 F\n0.298399 0.140301 0.462737 F\n0.250730 0.240900 0.847128 F\n0.750730 0.759100 0.652872 F\n0.749270 0.759100 0.152872 F\n0.249270 0.240900 0.347128 F\n0.326023 0.230414 0.058415 F\n0.826023 0.769586 0.441585 F\n0.673977 0.769586 0.941585 F\n0.173977 0.230414 0.558415 F\n0.990335 0.827785 0.901177 F\n0.490335 0.172215 0.598823 F\n0.009665 0.172215 0.098823 F\n0.509665 0.827785 0.401177 F\n0.966002 0.684811 0.720970 F\n0.466002 0.315189 0.779030 F\n0.033998 0.315189 0.279030 F\n0.533998 0.684811 0.220970 F\n0.113944 0.731746 0.817308 F\n0.613944 0.268254 0.682692 F\n0.886056 0.268254 0.182692 F\n0.386056 0.731746 0.317308 F\n0.840205 0.779627 0.810275 F\n0.340205 0.220373 0.689725 F\n0.159795 0.220373 0.189725 F\n0.659795 0.779627 0.310275 F\n0.950011 0.663728 0.873836 F\n0.450011 0.336272 0.626164 F\n0.049989 0.336272 0.126164 F\n0.549989 0.663728 0.373836 F\n0.000763 0.851840 0.746986 F\n0.500763 0.148160 0.753014 F\n0.999237 0.148160 0.253014 F\n0.499237 0.851840 0.246986 F\n0.613569 0.987866 0.473511 Se\n0.113569 0.012134 0.026489 Se\n0.386431 0.012134 0.526489 Se\n0.886431 0.987866 0.973511 Se\n0.515537 0.930519 0.565574 Se\n0.015537 0.069481 0.934426 Se\n0.484463 0.069481 0.434426 Se\n0.984463 0.930519 0.065574 Se\n0.595515 0.514263 0.445106 Se\n0.095515 0.485737 0.054894 Se\n0.404485 0.485737 0.554894 Se\n0.904485 0.514263 0.945106 Se\n0.467764 0.596968 0.489268 Se\n0.967764 0.403032 0.010732 Se\n0.532236 0.403032 0.510732 Se\n0.032236 0.596968 0.989268 Se\n0.548409 0.030831 0.910898 Sb\n0.048409 0.969169 0.589102 Sb\n0.451591 0.969169 0.089102 Sb\n0.951591 0.030831 0.410898 Sb\n0.437751 0.465012 0.915855 Sb\n0.937751 0.534988 0.584145 Sb\n0.562249 0.534988 0.084145 Sb\n0.062249 0.465012 0.415855 Sb\n0.623801 0.802787 0.787468 Sb\n0.123801 0.197213 0.712532 Sb\n0.376199 0.197213 0.212532 Sb\n0.876199 0.802787 0.287468 Sb\n0.352372 0.688002 0.793628 Sb\n0.852372 0.311998 0.706372 Sb\n0.647628 0.311998 0.206372 Sb\n0.147628 0.688002 0.293628 Sb\n0.186473 0.467297 0.755480 Sb\n0.686473 0.532703 0.744520 Sb\n0.813527 0.532703 0.244520 Sb\n0.313527 0.467297 0.255480 Sb\n0.774652 0.031163 0.731496 Sb\n0.274652 0.968837 0.768504 Sb\n0.225348 0.968837 0.268504 Sb\n0.725348 0.031163 0.231496 Sb\n0.709393 0.267114 0.939422 Sb\n0.209393 0.732886 0.560578 Sb\n0.290607 0.732886 0.060578 Sb\n0.790607 0.267114 0.439422 Sb\n0.287097 0.235157 0.952535 Sb\n0.787097 0.764843 0.547465 Sb\n0.712903 0.764843 0.047465 Sb\n0.212903 0.235157 0.452535 Sb\n0.978113 0.758256 0.809343 Sb\n0.478113 0.241744 0.690657 Sb\n0.021887 0.241744 0.190657 Sb\n0.521887 0.758256 0.309343 Sb\n",
"nsites": 208,
"nelements": 3,
"elements": [
"F",
"Se",
"Sb"
],
"chemical_system": "F-Sb-Se",
"density": 3.735481531083782,
"density_atomic": 0.05434178848519922,
"volume": 3827.6252180520673,
"volume_molar": 11.08197011520925,
"formula_full": "Sb36 Se16 F156",
"formula_reduced": "Sb9Se4F39",
"formula_anonymous": "A4B9C39",
"energy": -1024.93168621,
"energy_per_atom": -4.927556183701923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -945.3076862100002,
"band_gap": 1.9267,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.841000Z",
"spacegroup": 14
},
{
"id": "mp-1196538",
"created_at": "2022-09-04T14:46:03.280416Z",
"structure_string": "U4 B24 H144 C24 N12\n1.0\n12.490215 0.000000 0.000000\n0.000000 11.027593 0.000000\n-1.498229 0.000000 14.862950\nU B H C N\n4 24 144 24 12\ndirect\n0.805668 0.052497 0.206564 U\n0.194332 0.552497 0.293436 U\n0.194332 0.947503 0.793436 U\n0.805668 0.447503 0.706564 U\n0.739029 0.841087 0.103685 B\n0.260971 0.341087 0.396315 B\n0.260971 0.158913 0.896315 B\n0.739029 0.658913 0.603685 B\n0.786288 0.026761 0.017229 B\n0.213712 0.526761 0.482771 B\n0.213712 0.973239 0.982771 B\n0.786288 0.473239 0.517229 B\n0.690758 0.011025 0.356432 B\n0.309242 0.511025 0.143568 B\n0.309242 0.988975 0.643568 B\n0.690758 0.488975 0.856432 B\n0.604628 0.155857 0.239857 B\n0.395372 0.655857 0.260143 B\n0.395372 0.844143 0.760143 B\n0.604628 0.344143 0.739857 B\n0.881664 0.268996 0.182989 B\n0.118336 0.768996 0.317011 B\n0.118336 0.731004 0.817011 B\n0.881664 0.231004 0.682989 B\n0.020105 0.451465 0.210084 B\n0.979895 0.951465 0.289916 B\n0.979895 0.548535 0.789916 B\n0.020105 0.048535 0.710084 B\n0.841730 0.853730 0.894812 H\n0.158270 0.353730 0.605188 H\n0.158270 0.146270 0.105188 H\n0.841730 0.646270 0.394812 H\n0.911234 0.825090 0.003162 H\n0.088766 0.325090 0.496838 H\n0.088766 0.174910 0.996838 H\n0.911234 0.674910 0.503162 H\n0.807879 0.722895 0.957214 H\n0.192121 0.222895 0.542786 H\n0.192121 0.277105 0.042786 H\n0.807879 0.777105 0.457214 H\n0.624588 0.784187 0.939085 H\n0.375412 0.284187 0.560915 H\n0.375412 0.215813 0.060915 H\n0.624588 0.715813 0.439085 H\n0.585275 0.931049 0.975633 H\n0.414725 0.431049 0.524367 H\n0.414725 0.068951 0.024367 H\n0.585275 0.568951 0.475633 H\n0.659070 0.917470 0.879703 H\n0.340930 0.417470 0.620297 H\n0.340930 0.082530 0.120297 H\n0.659070 0.582530 0.379703 H\n0.672959 0.906236 0.137790 H\n0.327041 0.406236 0.362210 H\n0.327041 0.093764 0.862210 H\n0.672959 0.593764 0.637790 H\n0.827711 0.850263 0.148143 H\n0.172289 0.350264 0.351857 H\n0.172289 0.149737 0.851857 H\n0.827711 0.649737 0.648143 H\n0.710052 0.736081 0.103917 H\n0.289948 0.236081 0.396083 H\n0.289948 0.263919 0.896083 H\n0.710052 0.763919 0.603917 H\n0.873453 0.029210 0.065634 H\n0.126547 0.529210 0.434366 H\n0.126547 0.970790 0.934366 H\n0.873453 0.470790 0.565634 H\n0.716918 0.080558 0.056621 H\n0.283082 0.580558 0.443379 H\n0.283082 0.919442 0.943379 H\n0.716918 0.419442 0.556621 H\n0.797753 0.076214 0.946244 H\n0.202247 0.576214 0.553756 H\n0.202247 0.923786 0.053756 H\n0.797753 0.423786 0.446244 H\n0.580191 0.146435 0.470591 H\n0.419809 0.646435 0.029409 H\n0.419809 0.853565 0.529409 H\n0.580191 0.353565 0.970591 H\n0.656934 0.246831 0.407967 H\n0.343066 0.746831 0.092033 H\n0.343066 0.753169 0.592033 H\n0.656934 0.253169 0.907967 H\n0.513097 0.246859 0.388823 H\n0.486903 0.746859 0.111177 H\n0.486903 0.753141 0.611177 H\n0.513097 0.253141 0.888823 H\n0.419193 0.085923 0.317147 H\n0.580807 0.585924 0.182853 H\n0.580807 0.914076 0.682853 H\n0.419193 0.414077 0.817147 H\n0.486625 0.956087 0.276613 H\n0.513375 0.456087 0.223387 H\n0.513375 0.043913 0.723387 H\n0.486625 0.543913 0.776613 H\n0.483066 0.977375 0.394645 H\n0.516934 0.477375 0.105355 H\n0.516934 0.022625 0.605355 H\n0.483066 0.522625 0.894645 H\n0.772451 0.076394 0.358017 H\n0.227549 0.576394 0.141983 H\n0.227549 0.923606 0.641983 H\n0.772451 0.423606 0.858017 H\n0.693496 0.934717 0.295249 H\n0.306504 0.434717 0.204751 H\n0.306504 0.065283 0.704751 H\n0.693496 0.565283 0.795249 H\n0.690261 0.960261 0.428426 H\n0.309739 0.460261 0.071574 H\n0.309739 0.039739 0.571574 H\n0.690261 0.539739 0.928426 H\n0.613713 0.073682 0.184004 H\n0.386287 0.573682 0.315996 H\n0.386287 0.926318 0.815996 H\n0.613713 0.426318 0.684004 H\n0.688800 0.215023 0.249547 H\n0.311200 0.715023 0.250453 H\n0.311200 0.784977 0.750453 H\n0.688800 0.284977 0.749547 H\n0.530327 0.221211 0.212765 H\n0.469673 0.721211 0.287235 H\n0.469673 0.778789 0.787235 H\n0.530327 0.278789 0.712765 H\n0.742482 0.452081 0.165822 H\n0.257518 0.952081 0.334178 H\n0.257518 0.547919 0.834178 H\n0.742482 0.047919 0.665822 H\n0.822282 0.475420 0.270707 H\n0.177718 0.975420 0.229293 H\n0.177718 0.524580 0.729293 H\n0.822282 0.024580 0.770707 H\n0.833324 0.578107 0.178960 H\n0.166676 0.078107 0.321040 H\n0.166676 0.421893 0.821040 H\n0.833324 0.921893 0.678960 H\n0.912817 0.519647 0.050717 H\n0.087183 0.019647 0.449283 H\n0.087183 0.480353 0.949283 H\n0.912817 0.980353 0.550717 H\n0.969410 0.371820 0.039573 H\n0.030590 0.871820 0.460427 H\n0.030590 0.628180 0.960427 H\n0.969410 0.128180 0.539573 H\n0.826604 0.390450 0.032816 H\n0.173396 0.890450 0.467184 H\n0.173396 0.609550 0.967184 H\n0.826604 0.109550 0.532816 H\n0.792119 0.246437 0.141775 H\n0.207881 0.746437 0.358225 H\n0.207881 0.753563 0.858225 H\n0.792119 0.253563 0.641775 H\n0.946228 0.196345 0.155831 H\n0.053772 0.696345 0.344169 H\n0.053772 0.803655 0.844169 H\n0.946228 0.303655 0.655831 H\n0.874111 0.246567 0.263679 H\n0.125889 0.746567 0.236321 H\n0.125889 0.753433 0.736321 H\n0.874111 0.253433 0.763679 H\n0.096733 0.388859 0.191571 H\n0.903267 0.888859 0.308429 H\n0.903267 0.611141 0.808429 H\n0.096733 0.111141 0.691571 H\n0.035963 0.556635 0.184362 H\n0.964037 0.056635 0.315638 H\n0.964037 0.443365 0.815638 H\n0.035963 0.943365 0.684362 H\n0.021312 0.455754 0.293269 H\n0.978688 0.955754 0.206731 H\n0.978688 0.544246 0.706731 H\n0.021312 0.044246 0.793269 H\n0.833223 0.818088 0.962456 C\n0.166777 0.318088 0.537544 C\n0.166777 0.181912 0.037544 C\n0.833223 0.681912 0.462456 C\n0.648477 0.879757 0.946189 C\n0.351523 0.379757 0.553811 C\n0.351523 0.120243 0.053811 C\n0.648477 0.620243 0.446189 C\n0.584622 0.189968 0.404824 C\n0.415378 0.689968 0.095176 C\n0.415378 0.810032 0.595176 C\n0.584622 0.310032 0.904824 C\n0.488020 0.024106 0.330238 C\n0.511980 0.524106 0.169762 C\n0.511980 0.975894 0.669762 C\n0.488020 0.475894 0.830238 C\n0.820846 0.483302 0.197511 C\n0.179154 0.983302 0.302489 C\n0.179154 0.516698 0.802489 C\n0.820846 0.016698 0.697511 C\n0.904029 0.422982 0.065358 C\n0.095971 0.922982 0.434642 C\n0.095971 0.577018 0.934642 C\n0.904029 0.077018 0.565358 C\n0.751209 0.889664 0.005233 N\n0.248791 0.389664 0.494767 N\n0.248791 0.110336 0.994767 N\n0.751209 0.610336 0.505233 N\n0.589349 0.095397 0.334181 N\n0.410651 0.595397 0.165819 N\n0.410651 0.904603 0.665819 N\n0.589349 0.404603 0.834181 N\n0.907833 0.405862 0.165004 N\n0.092167 0.905862 0.334996 N\n0.092167 0.594138 0.834996 N\n0.907833 0.094138 0.665004 N\n",
"nsites": 208,
"nelements": 5,
"elements": [
"U",
"B",
"H",
"C",
"N"
],
"chemical_system": "B-C-H-N-U",
"density": 1.470637588043428,
"density_atomic": 0.10160326753422962,
"volume": 2047.1782556592077,
"volume_molar": 5.927113277111065,
"formula_full": "U4 B24 H144 C24 N12",
"formula_reduced": "UB6H36(C2N)3",
"formula_anonymous": "AB3C6D6E36",
"energy": -1060.7211299500002,
"energy_per_atom": -5.099620817067309,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1056.38912995,
"band_gap": 0.6279000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.1847984,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.042000Z",
"spacegroup": 14
},
{
"id": "mp-1202441",
"created_at": "2022-09-04T14:43:07.328578Z",
"structure_string": "Cr4 Ni4 H128 N26 Cl22 O24\n1.0\n-10.347155 -10.347155 0.000000\n-10.347155 -0.000000 -10.347155\n0.000000 -10.347155 -10.347155\nCr Ni H N Cl O\n4 4 128 26 22 24\ndirect\n0.500000 0.500000 -0.000000 Cr\n-0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n-0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 -0.000000 Ni\n-0.000000 0.500000 -0.000000 Ni\n-0.000000 0.000000 -0.000000 Ni\n0.170019 0.340198 0.569828 H\n0.569828 0.419954 0.170019 H\n0.419954 0.569828 0.340198 H\n0.340198 0.170019 0.419954 H\n0.340198 0.569828 0.170019 H\n0.419954 0.170019 0.569828 H\n0.569828 0.340198 0.419954 H\n0.170019 0.419954 0.340198 H\n0.569828 0.170019 0.340198 H\n0.170019 0.569828 0.419954 H\n0.340198 0.419954 0.569828 H\n0.419954 0.340198 0.170019 H\n0.829981 0.659802 0.430172 H\n0.430172 0.580046 0.829981 H\n0.580046 0.430172 0.659802 H\n0.659802 0.829981 0.580046 H\n0.659802 0.430172 0.829981 H\n0.580046 0.829981 0.430172 H\n0.430172 0.659802 0.580046 H\n0.829981 0.580046 0.659802 H\n0.430172 0.829981 0.659802 H\n0.829981 0.430172 0.580046 H\n0.659802 0.580046 0.430172 H\n0.580046 0.659802 0.829981 H\n0.127207 0.447129 0.610964 H\n0.610964 0.314699 0.127207 H\n0.314699 0.610964 0.447129 H\n0.447129 0.127207 0.314699 H\n0.447129 0.610964 0.127207 H\n0.314699 0.127207 0.610964 H\n0.610964 0.447129 0.314699 H\n0.127207 0.314699 0.447129 H\n0.610964 0.127207 0.447129 H\n0.127207 0.610964 0.314699 H\n0.447129 0.314699 0.610964 H\n0.314699 0.447129 0.127207 H\n0.872793 0.552871 0.389036 H\n0.389036 0.685301 0.872793 H\n0.685301 0.389036 0.552871 H\n0.552871 0.872793 0.685301 H\n0.552871 0.389036 0.872793 H\n0.685301 0.872793 0.389036 H\n0.389036 0.552871 0.685301 H\n0.872793 0.685301 0.552871 H\n0.389036 0.872793 0.552871 H\n0.872793 0.389036 0.685301 H\n0.552871 0.685301 0.389036 H\n0.685301 0.552871 0.872793 H\n0.059146 0.356442 0.681765 H\n0.681765 0.402647 0.059146 H\n0.402647 0.681765 0.356442 H\n0.356442 0.059146 0.402647 H\n0.356442 0.681765 0.059146 H\n0.402647 0.059146 0.681765 H\n0.681765 0.356442 0.402647 H\n0.059146 0.402647 0.356442 H\n0.681765 0.059146 0.356442 H\n0.059146 0.681765 0.402647 H\n0.356442 0.402647 0.681765 H\n0.402647 0.356442 0.059146 H\n0.940854 0.643558 0.318235 H\n0.318235 0.597353 0.940854 H\n0.597353 0.318235 0.643558 H\n0.643558 0.940854 0.597353 H\n0.643558 0.318235 0.940854 H\n0.597353 0.940854 0.318235 H\n0.318235 0.643558 0.597353 H\n0.940854 0.597353 0.643558 H\n0.318235 0.940854 0.643558 H\n0.940854 0.318235 0.597353 H\n0.643558 0.597353 0.318235 H\n0.597353 0.643558 0.940854 H\n0.410081 0.956775 0.907846 H\n0.907846 0.225298 0.410081 H\n0.225298 0.907846 0.956775 H\n0.956775 0.410081 0.225298 H\n0.956775 0.907846 0.410081 H\n0.225298 0.410081 0.907846 H\n0.907846 0.956775 0.225298 H\n0.410081 0.225298 0.956775 H\n0.907846 0.410081 0.956775 H\n0.410081 0.907846 0.225298 H\n0.956775 0.225298 0.907846 H\n0.225298 0.956775 0.410081 H\n0.589919 0.043225 0.092154 H\n0.092154 0.774702 0.589919 H\n0.774702 0.092154 0.043225 H\n0.043225 0.589919 0.774702 H\n0.043225 0.092154 0.589919 H\n0.774702 0.589919 0.092154 H\n0.092154 0.043225 0.774702 H\n0.589919 0.774702 0.043225 H\n0.092154 0.589919 0.043225 H\n0.589919 0.092154 0.774702 H\n0.043225 0.774702 0.092154 H\n0.774702 0.043225 0.589919 H\n0.347219 0.086878 0.892948 H\n0.892948 0.172955 0.347219 H\n0.172955 0.892948 0.086878 H\n0.086878 0.347219 0.172955 H\n0.086878 0.892948 0.347219 H\n0.172955 0.347219 0.892948 H\n0.892948 0.086878 0.172955 H\n0.347219 0.172955 0.086878 H\n0.892948 0.347219 0.086878 H\n0.347219 0.892948 0.172955 H\n0.086878 0.172955 0.892948 H\n0.172955 0.086878 0.347219 H\n0.652781 0.913122 0.107052 H\n0.107052 0.827045 0.652781 H\n0.827045 0.107052 0.913122 H\n0.913122 0.652781 0.827045 H\n0.913122 0.107052 0.652781 H\n0.827045 0.652781 0.107052 H\n0.107052 0.913122 0.827045 H\n0.652781 0.827045 0.913122 H\n0.107052 0.652781 0.913122 H\n0.652781 0.107052 0.827045 H\n0.913122 0.827045 0.107052 H\n0.827045 0.913122 0.652781 H\n0.153945 0.153945 0.038166 H\n0.038166 0.153945 0.153945 H\n0.153945 0.038166 0.153945 H\n0.153945 0.153945 0.153945 H\n0.846055 0.846055 0.961834 H\n0.961834 0.846055 0.846055 H\n0.846055 0.961834 0.846055 H\n0.846055 0.846055 0.846055 H\n0.100807 0.398870 0.602611 N\n0.602611 0.397712 0.100807 N\n0.397712 0.602611 0.398870 N\n0.398870 0.100807 0.397712 N\n0.398870 0.602611 0.100807 N\n0.397712 0.100807 0.602611 N\n0.602611 0.398870 0.397712 N\n0.100807 0.397712 0.398870 N\n0.602611 0.100807 0.398870 N\n0.100807 0.602611 0.397712 N\n0.398870 0.397712 0.602611 N\n0.397712 0.398870 0.100807 N\n0.899193 0.601130 0.397389 N\n0.397389 0.602288 0.899193 N\n0.602288 0.397389 0.601130 N\n0.601130 0.899193 0.602288 N\n0.601130 0.397389 0.899193 N\n0.602288 0.899193 0.397389 N\n0.397389 0.601130 0.602288 N\n0.899193 0.602288 0.601130 N\n0.397389 0.899193 0.601130 N\n0.899193 0.397389 0.602288 N\n0.601130 0.602288 0.397389 N\n0.602288 0.601130 0.899193 N\n0.125000 0.125000 0.125000 N\n0.875000 0.875000 0.875000 N\n0.224267 0.224267 0.827199 Cl\n0.827199 0.224267 0.224267 Cl\n0.224267 0.827199 0.224267 Cl\n0.224267 0.224267 0.224267 Cl\n0.775733 0.775733 0.172801 Cl\n0.172801 0.775733 0.775733 Cl\n0.775733 0.172801 0.775733 Cl\n0.775733 0.775733 0.775733 Cl\n0.850545 0.399455 0.850545 Cl\n0.399455 0.850545 0.399455 Cl\n0.399455 0.850545 0.850545 Cl\n0.850545 0.399455 0.399455 Cl\n0.850545 0.850545 0.399455 Cl\n0.399455 0.399455 0.850545 Cl\n0.149455 0.600545 0.149455 Cl\n0.600545 0.149455 0.600545 Cl\n0.600545 0.149455 0.149455 Cl\n0.149455 0.600545 0.600545 Cl\n0.149455 0.149455 0.600545 Cl\n0.600545 0.600545 0.149455 Cl\n0.625000 0.625000 0.625000 Cl\n0.375000 0.375000 0.375000 Cl\n0.398731 0.016674 0.929054 O\n0.929054 0.155541 0.398731 O\n0.155541 0.929054 0.016674 O\n0.016674 0.398731 0.155541 O\n0.016674 0.929054 0.398731 O\n0.155541 0.398731 0.929054 O\n0.929054 0.016674 0.155541 O\n0.398731 0.155541 0.016674 O\n0.929054 0.398731 0.016674 O\n0.398731 0.929054 0.155541 O\n0.016674 0.155541 0.929054 O\n0.155541 0.016674 0.398731 O\n0.601269 0.983326 0.070946 O\n0.070946 0.844459 0.601269 O\n0.844459 0.070946 0.983326 O\n0.983326 0.601269 0.844459 O\n0.983326 0.070946 0.601269 O\n0.844459 0.601269 0.070946 O\n0.070946 0.983326 0.844459 O\n0.601269 0.844459 0.983326 O\n0.070946 0.601269 0.983326 O\n0.601269 0.070946 0.844459 O\n0.983326 0.844459 0.070946 O\n0.844459 0.983326 0.601269 O\n",
"nsites": 208,
"nelements": 6,
"elements": [
"Cr",
"Ni",
"H",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Cr-H-N-Ni-O",
"density": 1.5738193318445821,
"density_atomic": 0.09387943663216358,
"volume": 2215.607671517898,
"volume_molar": 6.4147602244310695,
"formula_full": "Cr4 Ni4 H128 N26 Cl22 O24",
"formula_reduced": "Cr2Ni2H64N13Cl11O12",
"formula_anonymous": "A2B2C11D12E13F64",
"energy": -1062.50436038,
"energy_per_atom": -5.108194040288462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1004.9623603799998,
"band_gap": 3.7261,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.9999988,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.197000Z",
"spacegroup": 203
},
{
"id": "mp-1199530",
"created_at": "2022-09-04T14:46:03.172966Z",
"structure_string": "Cu8 H96 C24 S24 I8 N48\n1.0\n14.440857 0.000000 0.000000\n0.000000 14.440857 0.000000\n0.000000 0.000000 14.383368\nCu H C S I N\n8 96 24 24 8 48\ndirect\n0.526337 0.862941 0.328901 Cu\n0.473663 0.137059 0.828901 Cu\n0.362941 0.973663 0.578901 Cu\n0.637059 0.026337 0.078901 Cu\n0.137059 0.473663 0.171099 Cu\n0.862941 0.526337 0.671099 Cu\n0.973663 0.362941 0.421099 Cu\n0.026337 0.637059 0.921099 Cu\n0.744206 0.917143 0.528344 H\n0.255794 0.082857 0.028344 H\n0.417143 0.755794 0.778344 H\n0.582857 0.244206 0.278344 H\n0.082857 0.255794 0.971656 H\n0.917143 0.744206 0.471656 H\n0.755794 0.417143 0.221656 H\n0.244206 0.582857 0.721656 H\n0.680318 0.862581 0.438059 H\n0.319682 0.137419 0.938059 H\n0.362581 0.819682 0.688059 H\n0.637419 0.180318 0.188059 H\n0.137419 0.319682 0.061941 H\n0.862581 0.680318 0.561941 H\n0.819682 0.362581 0.311941 H\n0.180318 0.637419 0.811941 H\n0.672170 0.991250 0.643395 H\n0.327830 0.008750 0.143395 H\n0.491250 0.827830 0.893395 H\n0.508750 0.172170 0.393395 H\n0.008750 0.327830 0.856605 H\n0.991250 0.672170 0.356605 H\n0.827830 0.491250 0.106605 H\n0.172170 0.508750 0.606605 H\n0.550321 0.998529 0.649198 H\n0.449679 0.001471 0.149198 H\n0.498529 0.949679 0.899198 H\n0.501471 0.050321 0.399198 H\n0.001471 0.449679 0.850802 H\n0.998529 0.550321 0.350802 H\n0.949679 0.498529 0.100802 H\n0.050321 0.501471 0.600802 H\n0.348382 0.734489 0.035053 H\n0.651618 0.265511 0.535053 H\n0.234489 0.151618 0.285053 H\n0.765511 0.848382 0.785053 H\n0.265511 0.651618 0.464947 H\n0.734489 0.348382 0.964947 H\n0.151618 0.234489 0.714947 H\n0.848382 0.765511 0.214947 H\n0.273782 0.787395 0.115069 H\n0.726218 0.212605 0.615069 H\n0.287395 0.226218 0.365069 H\n0.712605 0.773782 0.865069 H\n0.212605 0.726218 0.384931 H\n0.787395 0.273782 0.884931 H\n0.226218 0.287395 0.634931 H\n0.773782 0.712605 0.134931 H\n0.500352 0.713160 0.069447 H\n0.499648 0.286840 0.569447 H\n0.213160 0.999648 0.319447 H\n0.786840 0.000352 0.819447 H\n0.286840 0.499648 0.430553 H\n0.713160 0.500352 0.930553 H\n0.999648 0.213160 0.680553 H\n0.000352 0.786840 0.180553 H\n0.544803 0.749112 0.178468 H\n0.455197 0.250888 0.678468 H\n0.249112 0.955197 0.428468 H\n0.750888 0.044803 0.928468 H\n0.250888 0.455197 0.321532 H\n0.749112 0.544803 0.821532 H\n0.955197 0.249112 0.571532 H\n0.044803 0.750888 0.071532 H\n0.498376 0.569025 0.384984 H\n0.501624 0.430975 0.884984 H\n0.069025 0.001624 0.634984 H\n0.930975 0.998376 0.134984 H\n0.430975 0.501624 0.115016 H\n0.569025 0.498376 0.615016 H\n0.001624 0.069025 0.365016 H\n0.998376 0.930975 0.865016 H\n0.471407 0.682805 0.348429 H\n0.528593 0.317195 0.848429 H\n0.182805 0.028593 0.598429 H\n0.817195 0.971407 0.098429 H\n0.317195 0.528593 0.151571 H\n0.682805 0.471407 0.651571 H\n0.028593 0.182805 0.401571 H\n0.971407 0.817195 0.901571 H\n0.647640 0.520800 0.391620 H\n0.352360 0.479200 0.891620 H\n0.020800 0.852360 0.641620 H\n0.979200 0.147640 0.141620 H\n0.479200 0.352360 0.108380 H\n0.520800 0.647640 0.608380 H\n0.852360 0.020800 0.358380 H\n0.147640 0.979200 0.858380 H\n0.738276 0.597891 0.367314 H\n0.261724 0.402109 0.867314 H\n0.097891 0.761724 0.617314 H\n0.902109 0.238276 0.117314 H\n0.402109 0.261724 0.132686 H\n0.597891 0.738276 0.632686 H\n0.761724 0.097891 0.382686 H\n0.238276 0.902109 0.882686 H\n0.603192 0.930939 0.535200 C\n0.396808 0.069061 0.035200 C\n0.430939 0.896808 0.785200 C\n0.569061 0.103192 0.285200 C\n0.069061 0.396808 0.964800 C\n0.930939 0.603192 0.464800 C\n0.896808 0.430939 0.214800 C\n0.103192 0.569061 0.714800 C\n0.408006 0.776232 0.158164 C\n0.591994 0.223768 0.658164 C\n0.276232 0.091994 0.408164 C\n0.723768 0.908006 0.908164 C\n0.223768 0.591994 0.341836 C\n0.776232 0.408006 0.841836 C\n0.091994 0.276232 0.591836 C\n0.908006 0.723768 0.091836 C\n0.608926 0.653005 0.355092 C\n0.391074 0.346995 0.855092 C\n0.153005 0.891074 0.605092 C\n0.846995 0.108926 0.105092 C\n0.346995 0.391074 0.144908 C\n0.653005 0.608926 0.644908 C\n0.891074 0.153005 0.394908 C\n0.108926 0.846995 0.894908 C\n0.497037 0.906537 0.484367 S\n0.502963 0.093463 0.984367 S\n0.406537 0.002963 0.734367 S\n0.593463 0.997037 0.234367 S\n0.093463 0.502963 0.015633 S\n0.906537 0.497037 0.515633 S\n0.002963 0.406537 0.265633 S\n0.997037 0.593463 0.765633 S\n0.387503 0.826657 0.264482 S\n0.612497 0.173343 0.764482 S\n0.326657 0.112497 0.514482 S\n0.673343 0.887503 0.014482 S\n0.173343 0.612497 0.235518 S\n0.826657 0.387503 0.735518 S\n0.112497 0.326657 0.485518 S\n0.887503 0.673343 0.985518 S\n0.647621 0.758778 0.315185 S\n0.352379 0.241222 0.815185 S\n0.258778 0.852379 0.565185 S\n0.741222 0.147621 0.065185 S\n0.241222 0.352379 0.184815 S\n0.758778 0.647621 0.684815 S\n0.852379 0.258778 0.434815 S\n0.147621 0.741222 0.934815 S\n0.968602 0.864967 0.346252 I\n0.031398 0.135033 0.846252 I\n0.364967 0.531398 0.596252 I\n0.635033 0.468602 0.096252 I\n0.135033 0.031398 0.153748 I\n0.864967 0.968602 0.653748 I\n0.531398 0.364967 0.403748 I\n0.468602 0.635033 0.903748 I\n0.682489 0.905147 0.494684 N\n0.317511 0.094853 0.994684 N\n0.405147 0.817511 0.744684 N\n0.594853 0.182489 0.244684 N\n0.094853 0.317511 0.005316 N\n0.905147 0.682489 0.505316 N\n0.817511 0.405147 0.255316 N\n0.182489 0.594853 0.755316 N\n0.608633 0.976088 0.615823 N\n0.391367 0.023912 0.115823 N\n0.476088 0.891367 0.865823 N\n0.523912 0.108633 0.365823 N\n0.023912 0.391367 0.884177 N\n0.976088 0.608633 0.384177 N\n0.891367 0.476088 0.134177 N\n0.108633 0.523912 0.634177 N\n0.338587 0.767677 0.096902 N\n0.661413 0.232323 0.596902 N\n0.267677 0.161413 0.346902 N\n0.732323 0.838587 0.846902 N\n0.232323 0.661413 0.403098 N\n0.767677 0.338587 0.903098 N\n0.161413 0.267677 0.653098 N\n0.838587 0.732323 0.153098 N\n0.491202 0.744830 0.132553 N\n0.508798 0.255170 0.632553 N\n0.244830 0.008798 0.382553 N\n0.755170 0.991202 0.882553 N\n0.255170 0.508798 0.367447 N\n0.744830 0.491202 0.867447 N\n0.008798 0.244830 0.617447 N\n0.991202 0.755170 0.117447 N\n0.519197 0.633687 0.365596 N\n0.480803 0.366313 0.865596 N\n0.133687 0.980803 0.615596 N\n0.866313 0.019197 0.115596 N\n0.366313 0.480803 0.134404 N\n0.633687 0.519197 0.634404 N\n0.980803 0.133687 0.384404 N\n0.019197 0.866313 0.884404 N\n0.669857 0.586272 0.376015 N\n0.330143 0.413728 0.876015 N\n0.086272 0.830143 0.626015 N\n0.913728 0.169857 0.126015 N\n0.413728 0.330143 0.123985 N\n0.586272 0.669857 0.623985 N\n0.830143 0.086272 0.373985 N\n0.169857 0.913728 0.873985 N\n",
"nsites": 208,
"nelements": 6,
"elements": [
"Cu",
"H",
"C",
"S",
"I",
"N"
],
"chemical_system": "C-Cu-H-I-N-S",
"density": 1.8548669505079496,
"density_atomic": 0.06934526434722292,
"volume": 2999.483843027989,
"volume_molar": 8.684285533682834,
"formula_full": "Cu8 H96 C24 S24 I8 N48",
"formula_reduced": "CuH12C3S3IN6",
"formula_anonymous": "ABC3D3E6F12",
"energy": -1174.19890748,
"energy_per_atom": -5.645187055192308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1141.76690748,
"band_gap": 2.7435,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.763000Z",
"spacegroup": 96
},
{
"id": "mp-1205282",
"created_at": "2022-09-04T14:45:41.509471Z",
"structure_string": "K8 Co8 Mo24 As24 O144\n1.0\n15.202955 0.000000 0.000000\n-0.000000 15.202955 0.000000\n0.000000 0.000000 15.202955\nK Co Mo As O\n8 8 24 24 144\ndirect\n0.251804 0.751804 0.748196 K\n0.748196 0.251804 0.751804 K\n0.248196 0.248196 0.248196 K\n0.751804 0.748196 0.251804 K\n0.748196 0.248196 0.251804 K\n0.251804 0.748196 0.248196 K\n0.751804 0.751804 0.751804 K\n0.248196 0.251804 0.748196 K\n0.500000 0.500000 -0.000000 Co\n0.500000 0.000000 0.500000 Co\n-0.000000 0.500000 0.500000 Co\n-0.000000 0.000000 -0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 -0.000000 Co\n-0.000000 0.500000 -0.000000 Co\n-0.000000 0.000000 0.500000 Co\n0.341386 0.502746 0.840495 Mo\n0.658614 0.002746 0.659505 Mo\n0.158614 0.497254 0.340495 Mo\n0.841386 0.997254 0.159505 Mo\n0.840495 0.341386 0.502746 Mo\n0.659505 0.658614 0.002746 Mo\n0.340495 0.158614 0.497254 Mo\n0.159505 0.841386 0.997254 Mo\n0.502746 0.840495 0.341386 Mo\n0.002746 0.659505 0.658614 Mo\n0.497254 0.340495 0.158614 Mo\n0.997254 0.159505 0.841386 Mo\n0.658614 0.497254 0.159505 Mo\n0.341386 0.997254 0.340495 Mo\n0.841386 0.502746 0.659505 Mo\n0.158614 0.002746 0.840495 Mo\n0.159505 0.658614 0.497254 Mo\n0.340495 0.341386 0.997254 Mo\n0.659505 0.841386 0.502746 Mo\n0.840495 0.158614 0.002746 Mo\n0.497254 0.159505 0.658614 Mo\n0.997254 0.340495 0.341386 Mo\n0.502746 0.659505 0.841386 Mo\n0.002746 0.840495 0.158614 Mo\n0.511376 0.344632 0.831453 As\n0.488624 0.844632 0.668547 As\n0.988624 0.655368 0.331453 As\n0.011376 0.155368 0.168547 As\n0.831453 0.511376 0.344632 As\n0.668547 0.488624 0.844632 As\n0.331453 0.988624 0.655368 As\n0.168547 0.011376 0.155368 As\n0.344632 0.831453 0.511376 As\n0.844632 0.668547 0.488624 As\n0.655368 0.331453 0.988624 As\n0.155368 0.168547 0.011376 As\n0.488624 0.655368 0.168547 As\n0.511376 0.155368 0.331453 As\n0.011376 0.344632 0.668547 As\n0.988624 0.844632 0.831453 As\n0.168547 0.488624 0.655368 As\n0.331453 0.511376 0.155368 As\n0.668547 0.011376 0.344632 As\n0.831453 0.988624 0.844632 As\n0.655368 0.168547 0.488624 As\n0.155368 0.331453 0.511376 As\n0.344632 0.668547 0.011376 As\n0.844632 0.831453 0.988624 As\n0.454589 0.418298 0.912626 O\n0.545411 0.918298 0.587374 O\n0.045411 0.581702 0.412626 O\n0.954589 0.081702 0.087374 O\n0.912626 0.454589 0.418298 O\n0.587374 0.545411 0.918298 O\n0.412626 0.045411 0.581702 O\n0.087374 0.954589 0.081702 O\n0.418298 0.912626 0.454589 O\n0.918298 0.587374 0.545411 O\n0.581702 0.412626 0.045411 O\n0.081702 0.087374 0.954589 O\n0.545411 0.581702 0.087374 O\n0.454589 0.081702 0.412626 O\n0.954589 0.418298 0.587374 O\n0.045411 0.918298 0.912626 O\n0.087374 0.545411 0.581702 O\n0.412626 0.454589 0.081702 O\n0.587374 0.954589 0.418298 O\n0.912626 0.045411 0.918298 O\n0.581702 0.087374 0.545411 O\n0.081702 0.412626 0.454589 O\n0.418298 0.587374 0.954589 O\n0.918298 0.912626 0.045411 O\n0.264921 0.585934 0.823907 O\n0.735079 0.085934 0.676093 O\n0.235079 0.414066 0.323907 O\n0.764921 0.914066 0.176093 O\n0.823907 0.264921 0.585934 O\n0.676093 0.735079 0.085934 O\n0.323907 0.235079 0.414066 O\n0.176093 0.764921 0.914066 O\n0.585934 0.823907 0.264921 O\n0.085934 0.676093 0.735079 O\n0.414066 0.323907 0.235079 O\n0.914066 0.176093 0.764921 O\n0.735079 0.414066 0.176093 O\n0.264921 0.914066 0.323907 O\n0.764921 0.585934 0.676093 O\n0.235079 0.085934 0.823907 O\n0.176093 0.735079 0.414066 O\n0.323907 0.264921 0.914066 O\n0.676093 0.764921 0.585934 O\n0.823907 0.235079 0.085934 O\n0.414066 0.176093 0.735079 O\n0.914066 0.323907 0.264921 O\n0.585934 0.676093 0.764921 O\n0.085934 0.823907 0.235079 O\n0.290544 0.445657 0.942650 O\n0.709456 0.945657 0.557350 O\n0.209456 0.554343 0.442650 O\n0.790544 0.054343 0.057350 O\n0.942650 0.290544 0.445657 O\n0.557350 0.709456 0.945657 O\n0.442650 0.209456 0.554343 O\n0.057350 0.790544 0.054343 O\n0.445657 0.942650 0.290544 O\n0.945657 0.557350 0.709456 O\n0.554343 0.442650 0.209456 O\n0.054343 0.057350 0.790544 O\n0.709456 0.554343 0.057350 O\n0.290544 0.054343 0.442650 O\n0.790544 0.445657 0.557350 O\n0.209456 0.945657 0.942650 O\n0.057350 0.709456 0.554343 O\n0.442650 0.290544 0.054343 O\n0.557350 0.790544 0.445657 O\n0.942650 0.209456 0.945657 O\n0.554343 0.057350 0.709456 O\n0.054343 0.442650 0.290544 O\n0.445657 0.557350 0.790544 O\n0.945657 0.942650 0.209456 O\n0.319453 0.423610 0.759854 O\n0.680547 0.923610 0.740146 O\n0.180547 0.576390 0.259854 O\n0.819453 0.076390 0.240146 O\n0.759854 0.319453 0.423610 O\n0.740146 0.680547 0.923610 O\n0.259854 0.180547 0.576390 O\n0.240146 0.819453 0.076390 O\n0.423610 0.759854 0.319453 O\n0.923610 0.740146 0.680547 O\n0.576390 0.259854 0.180547 O\n0.076390 0.240146 0.819453 O\n0.680547 0.576390 0.240146 O\n0.319453 0.076390 0.259854 O\n0.819453 0.423610 0.740146 O\n0.180547 0.923610 0.759854 O\n0.240146 0.680547 0.576390 O\n0.259854 0.319453 0.076390 O\n0.740146 0.819453 0.423610 O\n0.759854 0.180547 0.923610 O\n0.576390 0.240146 0.680547 O\n0.076390 0.259854 0.319453 O\n0.423610 0.740146 0.819453 O\n0.923610 0.759854 0.180547 O\n0.581000 0.285145 0.907399 O\n0.419000 0.785145 0.592601 O\n0.919000 0.714855 0.407399 O\n0.081000 0.214855 0.092601 O\n0.907399 0.581000 0.285145 O\n0.592601 0.419000 0.785145 O\n0.407399 0.919000 0.714855 O\n0.092601 0.081000 0.214855 O\n0.285145 0.907399 0.581000 O\n0.785145 0.592601 0.419000 O\n0.714855 0.407399 0.919000 O\n0.214855 0.092601 0.081000 O\n0.419000 0.714855 0.092601 O\n0.581000 0.214855 0.407399 O\n0.081000 0.285145 0.592601 O\n0.919000 0.785145 0.907399 O\n0.092601 0.419000 0.714855 O\n0.407399 0.581000 0.214855 O\n0.592601 0.081000 0.285145 O\n0.907399 0.919000 0.785145 O\n0.714855 0.092601 0.419000 O\n0.214855 0.407399 0.581000 O\n0.285145 0.592601 0.081000 O\n0.785145 0.907399 0.919000 O\n0.421504 0.554745 0.432863 O\n0.578496 0.054745 0.067137 O\n0.078496 0.445255 0.932863 O\n0.921504 0.945255 0.567137 O\n0.432863 0.421504 0.554745 O\n0.067137 0.578496 0.054745 O\n0.932863 0.078496 0.445255 O\n0.567137 0.921504 0.945255 O\n0.554745 0.432863 0.421504 O\n0.054745 0.067137 0.578496 O\n0.445255 0.932863 0.078496 O\n0.945255 0.567137 0.921504 O\n0.578496 0.445255 0.567137 O\n0.421504 0.945255 0.932863 O\n0.921504 0.554745 0.067137 O\n0.078496 0.054745 0.432863 O\n0.567137 0.578496 0.445255 O\n0.932863 0.421504 0.945255 O\n0.067137 0.921504 0.554745 O\n0.432863 0.078496 0.054745 O\n0.445255 0.567137 0.578496 O\n0.945255 0.932863 0.421504 O\n0.554745 0.067137 0.921504 O\n0.054745 0.432863 0.078496 O\n",
"nsites": 208,
"nelements": 5,
"elements": [
"K",
"Co",
"Mo",
"As",
"O"
],
"chemical_system": "As-Co-K-Mo-O",
"density": 3.397223537420729,
"density_atomic": 0.05919422036337234,
"volume": 3513.8565678061427,
"volume_molar": 10.173528298932249,
"formula_full": "K8 Co8 Mo24 As24 O144",
"formula_reduced": "KCoMo3(AsO6)3",
"formula_anonymous": "ABC3D3E18",
"energy": -1463.70915039,
"energy_per_atom": -7.037063223028847,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1274.82915039,
"band_gap": 0.0138,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 39.9998279,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.407000Z",
"spacegroup": 205
},
{
"id": "mp-14673",
"created_at": "2022-09-04T14:39:12.547312Z",
"structure_string": "Sb36 S16 F156\n1.0\n13.495575 0.000000 0.000000\n0.000000 15.893698 -0.402970\n0.000000 0.043867 17.322779\nF S Sb\n156 16 36\ndirect\n0.479385 0.932800 0.968824 F\n0.979385 0.067200 0.531176 F\n0.520615 0.067200 0.031176 F\n0.020615 0.932800 0.468824 F\n0.676938 0.991908 0.952825 F\n0.176938 0.008092 0.547175 F\n0.323062 0.008092 0.047175 F\n0.823062 0.991908 0.452825 F\n0.519155 0.565587 0.968263 F\n0.019155 0.434413 0.531737 F\n0.480845 0.434413 0.031737 F\n0.980845 0.565587 0.468263 F\n0.317337 0.505743 0.966374 F\n0.817337 0.494257 0.533626 F\n0.682663 0.494257 0.033626 F\n0.182663 0.505743 0.466374 F\n0.568369 0.911892 0.834528 F\n0.068369 0.088108 0.665472 F\n0.431631 0.088108 0.165472 F\n0.931631 0.911892 0.334528 F\n0.552615 0.830918 0.693587 F\n0.052615 0.169082 0.806413 F\n0.447385 0.169082 0.306413 F\n0.947385 0.830918 0.193587 F\n0.490758 0.749285 0.823552 F\n0.990758 0.250715 0.676448 F\n0.509242 0.250715 0.176448 F\n0.009242 0.749285 0.323552 F\n0.407067 0.588438 0.845743 F\n0.907067 0.411562 0.654257 F\n0.592933 0.411562 0.154257 F\n0.092933 0.588438 0.345743 F\n0.420754 0.651109 0.700197 F\n0.920754 0.348891 0.799803 F\n0.579246 0.348891 0.299803 F\n0.079246 0.651109 0.200197 F\n0.237213 0.582479 0.758035 F\n0.737213 0.417521 0.741965 F\n0.762787 0.417521 0.241965 F\n0.262787 0.582479 0.258035 F\n0.134723 0.353386 0.749751 F\n0.634723 0.646614 0.750249 F\n0.865277 0.646614 0.250249 F\n0.365277 0.353386 0.249751 F\n0.302864 0.430897 0.807724 F\n0.802864 0.569103 0.692276 F\n0.697136 0.569103 0.192276 F\n0.197136 0.430897 0.307724 F\n0.072307 0.508125 0.701526 F\n0.572307 0.491875 0.798474 F\n0.927693 0.491875 0.298474 F\n0.427693 0.508125 0.201526 F\n0.252361 0.448516 0.658236 F\n0.752361 0.551484 0.841764 F\n0.747639 0.551484 0.341764 F\n0.247639 0.448516 0.158236 F\n0.122632 0.486841 0.850771 F\n0.622632 0.513159 0.649229 F\n0.877368 0.513159 0.149229 F\n0.377368 0.486841 0.350771 F\n0.739145 0.916073 0.749563 F\n0.239145 0.083927 0.750437 F\n0.260855 0.083927 0.250437 F\n0.760855 0.916073 0.249563 F\n0.824340 0.144718 0.717394 F\n0.324340 0.855282 0.782606 F\n0.175660 0.855282 0.282606 F\n0.675660 0.144718 0.217394 F\n0.865614 0.025231 0.822219 F\n0.365614 0.974769 0.677781 F\n0.134386 0.974769 0.177781 F\n0.634386 0.025231 0.322219 F\n0.692402 0.036082 0.647413 F\n0.192402 0.963918 0.852587 F\n0.307598 0.963918 0.352587 F\n0.807598 0.036082 0.147413 F\n0.676320 0.069300 0.801660 F\n0.176320 0.930700 0.698340 F\n0.323680 0.930700 0.198340 F\n0.823680 0.069300 0.301660 F\n0.884685 0.990195 0.668547 F\n0.384685 0.009805 0.831453 F\n0.115315 0.009805 0.331453 F\n0.615315 0.990195 0.168547 F\n0.692238 0.278024 0.051385 F\n0.192238 0.721976 0.448615 F\n0.307762 0.721976 0.948615 F\n0.807762 0.278024 0.551385 F\n0.741283 0.259589 0.832749 F\n0.241283 0.740411 0.667251 F\n0.258717 0.740411 0.167251 F\n0.758717 0.259589 0.332749 F\n0.808339 0.363177 0.949980 F\n0.308339 0.636823 0.550020 F\n0.191661 0.636823 0.050020 F\n0.691661 0.363177 0.449980 F\n0.625726 0.174755 0.935243 F\n0.125726 0.825245 0.564757 F\n0.374274 0.825245 0.064757 F\n0.874274 0.174755 0.435243 F\n0.823631 0.192813 0.959515 F\n0.323631 0.807187 0.540485 F\n0.176369 0.807187 0.040485 F\n0.676369 0.192813 0.459515 F\n0.610583 0.344293 0.922776 F\n0.110583 0.655707 0.577224 F\n0.389417 0.655707 0.077224 F\n0.889417 0.344293 0.422776 F\n0.174007 0.307970 0.980496 F\n0.674007 0.692030 0.519504 F\n0.825993 0.692030 0.019504 F\n0.325993 0.307970 0.480496 F\n0.385594 0.159634 0.926034 F\n0.885594 0.840366 0.573966 F\n0.614406 0.840366 0.073966 F\n0.114406 0.159634 0.426034 F\n0.367380 0.328540 0.942762 F\n0.867380 0.671460 0.557238 F\n0.632620 0.671460 0.057238 F\n0.132620 0.328540 0.442762 F\n0.189757 0.137193 0.962177 F\n0.689757 0.862807 0.537823 F\n0.810243 0.862807 0.037823 F\n0.310243 0.137193 0.462177 F\n0.243505 0.240008 0.846318 F\n0.743505 0.759992 0.653682 F\n0.756495 0.759992 0.153682 F\n0.256495 0.240008 0.346318 F\n0.316608 0.224970 0.059742 F\n0.816608 0.775030 0.440258 F\n0.683392 0.775030 0.940258 F\n0.183392 0.224970 0.559742 F\n0.986478 0.817897 0.910336 F\n0.486478 0.182103 0.589664 F\n0.013522 0.182103 0.089664 F\n0.513522 0.817897 0.410336 F\n0.975010 0.687559 0.721813 F\n0.475010 0.312441 0.778187 F\n0.024990 0.312441 0.278187 F\n0.524990 0.687559 0.221813 F\n0.120451 0.732766 0.823792 F\n0.620451 0.267234 0.676208 F\n0.879549 0.267234 0.176208 F\n0.379549 0.732766 0.323792 F\n0.840130 0.770816 0.812846 F\n0.340130 0.229184 0.687154 F\n0.159870 0.229184 0.187154 F\n0.659870 0.770816 0.312846 F\n0.956508 0.652758 0.873593 F\n0.456508 0.347242 0.626407 F\n0.043492 0.347242 0.126407 F\n0.543492 0.652758 0.373593 F\n0.002083 0.854760 0.757946 F\n0.502084 0.145240 0.742054 F\n0.997916 0.145240 0.242054 F\n0.497916 0.854760 0.257946 F\n0.597225 0.981316 0.471143 S\n0.097225 0.018684 0.028857 S\n0.402775 0.018684 0.528857 S\n0.902775 0.981316 0.971143 S\n0.514300 0.940416 0.559688 S\n0.014300 0.059584 0.940312 S\n0.485700 0.059584 0.440312 S\n0.985700 0.940416 0.059688 S\n0.580501 0.509922 0.446947 S\n0.080501 0.490078 0.053053 S\n0.419499 0.490078 0.553053 S\n0.919499 0.509922 0.946947 S\n0.468211 0.583794 0.484956 S\n0.968211 0.416206 0.015044 S\n0.531789 0.416206 0.515044 S\n0.031789 0.583794 0.984956 S\n0.552828 0.031322 0.911672 Sb\n0.052828 0.968678 0.588328 Sb\n0.447172 0.968678 0.088328 Sb\n0.947172 0.031322 0.411672 Sb\n0.435645 0.465872 0.916032 Sb\n0.935645 0.534128 0.583968 Sb\n0.564355 0.534128 0.083968 Sb\n0.064355 0.465872 0.416032 Sb\n0.625138 0.804336 0.785855 Sb\n0.125138 0.195664 0.714145 Sb\n0.374862 0.195664 0.214145 Sb\n0.874862 0.804336 0.285855 Sb\n0.351390 0.688506 0.791659 Sb\n0.851390 0.311494 0.708341 Sb\n0.648610 0.311494 0.208341 Sb\n0.148610 0.688506 0.291659 Sb\n0.186019 0.466637 0.753875 Sb\n0.686019 0.533363 0.746125 Sb\n0.813981 0.533363 0.246125 Sb\n0.313981 0.466637 0.253875 Sb\n0.780223 0.031862 0.733165 Sb\n0.280223 0.968138 0.766835 Sb\n0.219777 0.968138 0.266835 Sb\n0.719777 0.031862 0.233165 Sb\n0.717285 0.269146 0.942150 Sb\n0.217285 0.730854 0.557850 Sb\n0.282715 0.730854 0.057850 Sb\n0.782715 0.269146 0.442150 Sb\n0.278593 0.232684 0.953120 Sb\n0.778593 0.767316 0.546880 Sb\n0.721407 0.767316 0.046880 Sb\n0.221408 0.232684 0.453120 Sb\n0.981196 0.754653 0.814319 Sb\n0.481196 0.245347 0.685681 Sb\n0.018804 0.245347 0.185681 Sb\n0.518804 0.754653 0.314319 Sb\n",
"nsites": 208,
"nelements": 3,
"elements": [
"F",
"S",
"Sb"
],
"chemical_system": "F-S-Sb",
"density": 3.5125149691966095,
"density_atomic": 0.055975958320583455,
"volume": 3715.8810003528665,
"volume_molar": 10.75844155362239,
"formula_full": "Sb36 S16 F156",
"formula_reduced": "Sb9S4F39",
"formula_anonymous": "A4B9C39",
"energy": -1032.4713683999998,
"energy_per_atom": -4.96380465576923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -952.3513683999998,
"band_gap": 1.6685,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.93e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.056000Z",
"spacegroup": 14
}
]
}